C1=CC=C2C(=C1)C(=CN2)CC(CC(C(=O)O)N)(C(=O)O)O
CAS: 146142-94-1
Name: (2S,4S)-4-amino-2-hydroxy-2-(1H-indol-3-ylmethyl)pentanedioic acid
SMILES: C1=CC=C2C(=C1)C(=CN2)CC(CC(C(=O)O)N)(C(=O)O)O

Molecular Processing

Molecular formula
C14H16N2O5
Molecular weight
292.29
Exact mass
292.1059
XLogP
0.33
TPSA
136.64
H-bond donors
5
H-bond acceptors
4
Rotatable bonds
6
Heavy atoms
21
Rings
2
Aromatic rings
2
Saturated rings
0
Aliphatic rings
0
Stereo centers
2
Undefined stereo
2
Formal charge
0
Heteroatoms
7
Covalent units
1
Fraction Csp3
0.286
Molar refractivity
74.82

Supplementary Information

InChIKey: RMLYXMMBIZLGAQ-HZMBPMFUSA-N
Synonyme
Monatin146142-94-1(2S,4S)-4-amino-2-hydroxy-2-(1H-indol-3-ylmethyl)pentanedioic acidDTXSID60432020RefChem:159487DTXCID20382850(4S)-4-Hydroxy-4-(1H-indol-3-ylmethyl)-L-glutamic acidMonatin, (2S,4S)-TL342VQ3GRSCHEMBL2700624SCHEMBL29361006RMLYXMMBIZLGAQ-HZMBPMFUSA-N(2S,4S)-4-amino-2-hydroxy-2-[(1H-indol-3-yl)methyl]pentanedioic acidAKOS005145817Q754363L-Glutamic acid, 4-hydroxy-4-(1H-indol-3-ylmethyl)-, (4S)-(2S,4S)-2-((1H-Indol-3-yl)methyl)-4-amino-2-hydroxypentanedioic acid(2R,4S)-4-AZANYL-2-(1H-INDOL-3-YLMETHYL)-2-OXIDANYL-PENTANEDIOIC ACID
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