(2S)-2-amino-4-[[4-(carboxymethylcarbamoyl)phenyl]methylsulfinyl]butanoic acid

C14H18N2O6S — CID 10315326

IUPAC(2S)-2-amino-4-[[4-(carboxymethylcarbamoyl)phenyl]methylsulfinyl]butanoic acid
SMILESN[C@@H](CCS(=O)Cc1ccc(C(=O)NCC(=O)O)cc1)C(=O)O
InChIInChI=1S/C14H18N2O6S/c15-11(14(20)21)5-6-23(22)8-9-1-3-10(4-2-9)13(19)16-7-12(17)18/h1-4,11H,5-8,15H2,(H,16,19)(H,17,18)(H,20,21)/t11-,23?/m0/s1
InChIKeyDDRQSSRKJKZZLT-OLECLEPYSA-N
MW342.37 g/mol
LogP-0.45
Rot. Bonds9

About (2S)-2-amino-4-[[4-(carboxymethylcarbamoyl)phenyl]methylsulfinyl]butanoic acid

(2S)-2-amino-4-[[4-(carboxymethylcarbamoyl)phenyl]methylsulfinyl]butanoic acid (PubChem CID 10315326) has the molecular formula C14H18N2O6S and a molecular weight of 342.37 g/mol. Its IUPAC name is (2S)-2-amino-4-[[4-(carboxymethylcarbamoyl)phenyl]methylsulfinyl]butanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-[[4-(carboxymethylcarbamoyl)phenyl]methylsulfinyl]butanoic acid
PubChem CID10315326
Molecular FormulaC14H18N2O6S
Molecular Weight342.37 g/mol
Exact Mass342.09
IUPAC Name(2S)-2-amino-4-[[4-(carboxymethylcarbamoyl)phenyl]methylsulfinyl]butanoic acid
SMILESN[C@@H](CCS(=O)Cc1ccc(C(=O)NCC(=O)O)cc1)C(=O)O
InChIInChI=1S/C14H18N2O6S/c15-11(14(20)21)5-6-23(22)8-9-1-3-10(4-2-9)13(19)16-7-12(17)18/h1-4,11H,5-8,15H2,(H,16,19)(H,17,18)(H,20,21)/t11-,23?/m0/s1
InChIKeyDDRQSSRKJKZZLT-OLECLEPYSA-N
XLogP-0.45
TPSA146.79 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.37
LogP ≤ 5-0.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (2S)-2-amino-4-[[4-(carboxymethylcarbamoyl)phenyl]methylsulfinyl]butanoic 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

2-[(4-chlorobenzoyl)amino]acetic acid;(2S)-2,5-diaminopentanoic acid
CID 22807398
4-(carboxymethylcarbamoyl)benzoic acid
CID 166957862
(2S)-2-amino-3-[4-(pyridin-4-ylmethylcarbamoyl)phenyl]propanoic acid
CID 146352515
2-benzamidoacetic acid;hydrofluoride
CID 174760685
(2S)-2-amino-6-[(4-aminobenzoyl)amino]hexanoic acid
CID 70353770
bis(2-aminoacetic acid);2-benzamidoacetic acid
CID 175296236
(2S)-2-amino-3-phenylpropanoic acid;2-[(2-phenylacetyl)amino]acetic acid
CID 160773288
2-[[4-[[4-(carboxymethylcarbamoyl)phenyl]-(sulfanylmethyl)phosphanyl]benzoyl]amino]acetic acid
CID 59202677
2-amino-3-[(4-methylbenzoyl)amino]propanoic acid
CID 69303250
(2S)-2-amino-5-[[(1R)-2-benzylsulfinyl-1-carboxyethyl]amino]-5-oxopentanoic acid
CID 101372373
2-[[(2R)-2-amino-6-[(4-octylbenzoyl)amino]hexanoyl]amino]acetic acid
CID 10251523
2-[[2-[(4-hydroxybenzoyl)amino]acetyl]amino]acetic acid
CID 3478136

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-[[4-(carboxymethylcarbamoyl)phenyl]methylsulfinyl]butanoic acid?
The IUPAC name of (2S)-2-amino-4-[[4-(carboxymethylcarbamoyl)phenyl]methylsulfinyl]butanoic acid (CID 10315326) is (2S)-2-amino-4-[[4-(carboxymethylcarbamoyl)phenyl]methylsulfinyl]butanoic acid.
What is the SMILES notation for (2S)-2-amino-4-[[4-(carboxymethylcarbamoyl)phenyl]methylsulfinyl]butanoic acid?
The canonical SMILES for (2S)-2-amino-4-[[4-(carboxymethylcarbamoyl)phenyl]methylsulfinyl]butanoic acid is N[C@@H](CCS(=O)Cc1ccc(C(=O)NCC(=O)O)cc1)C(=O)O.
What is the InChIKey of (2S)-2-amino-4-[[4-(carboxymethylcarbamoyl)phenyl]methylsulfinyl]butanoic acid?
The InChIKey is DDRQSSRKJKZZLT-OLECLEPYSA-N. The full InChI is InChI=1S/C14H18N2O6S/c15-11(14(20)21)5-6-23(22)8-9-1-3-10(4-2-9)13(19)16-7-12(17)18/h1-4,11H,5-8,15H2,(H,16,19)(H,17,18)(H,20,21)/t11-,23?/m0/s1.
What are the key properties of (2S)-2-amino-4-[[4-(carboxymethylcarbamoyl)phenyl]methylsulfinyl]butanoic acid?
(2S)-2-amino-4-[[4-(carboxymethylcarbamoyl)phenyl]methylsulfinyl]butanoic acid has a molecular weight of 342.37 g/mol, XLogP of -0.45, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-[[4-(carboxymethylcarbamoyl)phenyl]methylsulfinyl]butanoic acid is sourced from PubChem (CID 10315326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).