CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=C(C=C3)O)NC(=O)C(CC(=O)NC)N)C(=O)O)C
CAS: 63358-49-6
Name: (2S,5R,6R)-6-[[(2R)-2-[[(2R)-2-amino-4-(methylamino)-4-oxobutanoyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILES: CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=C(C=C3)O)NC(=O)C(CC(=O)NC)N)C(=O)O)C

Molecular Processing

Molecular formula
C21H27N5O7S
Molecular weight
493.54
Exact mass
493.1631
XLogP
-1.36
TPSA
191.16
H-bond donors
6
H-bond acceptors
8
Rotatable bonds
8
Heavy atoms
34
Rings
3
Aromatic rings
1
Saturated rings
2
Aliphatic rings
2
Stereo centers
5
Undefined stereo
5
Formal charge
0
Heteroatoms
13
Covalent units
1
Fraction Csp3
0.476
Molar refractivity
121.31

Supplementary Information

InChIKey: BHELIUBJHYAEDK-OAIUPTLZSA-N
Synonyme
aspoxicillin63358-49-6AspoxicilinaAspoxicillineDoyleAspoxicillinumDTXSID6046921TA-0580745KNO26JDTXCID4026921(2S,5R,6R)-6-[[(2R)-2-[[(2R)-2-amino-4-methylamino-4-oxobutanoyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid(2S,5R,6R)-6-(((2R)-2-(((2R)-2-amino-4-(methylamino)-4-oxo-butanoyl)amino)-2-(4-hydroxyphenyl)acetyl)amino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid(2S,5R,6R)-6-(((2R)-2-(((2R)-2-amino-4-methylamino-4-oxobutanoyl)amino)-2-(4-hydroxyphenyl)acetyl)amino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid(2S,5R,6R)-6-[[(2R)-2-[[(2R)-2-amino-4-(methylamino)-4-oxo-butanoyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acidRefChem:916399J01CA19N(4)-methyl-D-asparaginylamoxicillin634-698-9AspoxicillanDoyle (TN)(2S,5R,6R)-6-[[(2R)-2-[[(2R)-2-amino-4-(methylamino)-4-oxobutanoyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acidNCGC00181352-01Aspoxicillin (>80%)(2S,5R,6R)-6-((2R)-2-((2R)-2-Amino-3-(methylcarbamoyl)propionamido)-2-(p-hydroxyphenyl)acetamido)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acidAspoxicilina [Spanish]Aspoxicilline [French]Aspoxicillinum [Latin]Aspoxicillin [INN:JAN]TA 058CCRIS 2514
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