(2S)-2-amino-3-benzylbutanedioic acid

C11H13NO4 — CID 11665740

IUPAC(2S)-2-amino-3-benzylbutanedioic acid
SMILESN[C@H](C(=O)O)C(Cc1ccccc1)C(=O)O
InChIInChI=1S/C11H13NO4/c12-9(11(15)16)8(10(13)14)6-7-4-2-1-3-5-7/h1-5,8-9H,6,12H2,(H,13,14)(H,15,16)/t8?,9-/m0/s1
InChIKeyKMVYGTIPJNGNRD-GKAPJAKFSA-N
MW223.23 g/mol
LogP0.34
Rot. Bonds5

About (2S)-2-amino-3-benzylbutanedioic acid

(2S)-2-amino-3-benzylbutanedioic acid (PubChem CID 11665740) has the molecular formula C11H13NO4 and a molecular weight of 223.23 g/mol. Its IUPAC name is (2S)-2-amino-3-benzylbutanedioic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-benzylbutanedioic acid
PubChem CID11665740
Molecular FormulaC11H13NO4
Molecular Weight223.23 g/mol
Exact Mass223.08
IUPAC Name(2S)-2-amino-3-benzylbutanedioic acid
SMILESN[C@H](C(=O)O)C(Cc1ccccc1)C(=O)O
InChIInChI=1S/C11H13NO4/c12-9(11(15)16)8(10(13)14)6-7-4-2-1-3-5-7/h1-5,8-9H,6,12H2,(H,13,14)(H,15,16)/t8?,9-/m0/s1
InChIKeyKMVYGTIPJNGNRD-GKAPJAKFSA-N
XLogP0.34
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.23
LogP ≤ 50.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (2S)-2-amino-3-benzylbutanedioic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

L-Phenylalanine
CID 6140
D-Phenylalanine
CID 71567
Dl-Phenylalanine
CID 994
Phenibut
CID 14113
p-Fluorophenylalanine
CID 4654
Endorphenyl
CID 6925665
DL-alpha-Methylphenylalanine
CID 108055
L-p-Boronophenylalanine
CID 150315
(S)-2-amino-4-phenylbutanoic acid
CID 2724505
4-fluoro-L-phenylalanine
CID 716312
Homophenylalanine, DL-
CID 102530
p-Boronophenylalanine
CID 53503

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-benzylbutanedioic acid?
The IUPAC name of (2S)-2-amino-3-benzylbutanedioic acid (CID 11665740) is (2S)-2-amino-3-benzylbutanedioic acid.
What is the SMILES notation for (2S)-2-amino-3-benzylbutanedioic acid?
The canonical SMILES for (2S)-2-amino-3-benzylbutanedioic acid is N[C@H](C(=O)O)C(Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-benzylbutanedioic acid?
The InChIKey is KMVYGTIPJNGNRD-GKAPJAKFSA-N. The full InChI is InChI=1S/C11H13NO4/c12-9(11(15)16)8(10(13)14)6-7-4-2-1-3-5-7/h1-5,8-9H,6,12H2,(H,13,14)(H,15,16)/t8?,9-/m0/s1.
What are the key properties of (2S)-2-amino-3-benzylbutanedioic acid?
(2S)-2-amino-3-benzylbutanedioic acid has a molecular weight of 223.23 g/mol, XLogP of 0.34, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-benzylbutanedioic acid is sourced from PubChem (CID 11665740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).