(2S)-2-hydroxy-4-[(2-methyl-5-methylsulfonylbenzoyl)amino]butanoic acid

C13H17NO6S — CID 107834458

IUPAC(2S)-2-hydroxy-4-[(2-methyl-5-methylsulfonylbenzoyl)amino]butanoic acid
SMILESCc1ccc(S(C)(=O)=O)cc1C(=O)NCC[C@H](O)C(=O)O
InChIInChI=1S/C13H17NO6S/c1-8-3-4-9(21(2,19)20)7-10(8)12(16)14-6-5-11(15)13(17)18/h3-4,7,11,15H,5-6H2,1-2H3,(H,14,16)(H,17,18)/t11-/m0/s1
InChIKeyVSGASTJOBLTDFP-NSHDSACASA-N
MW315.35 g/mol
LogP-0.04
Rot. Bonds6

About (2S)-2-hydroxy-4-[(2-methyl-5-methylsulfonylbenzoyl)amino]butanoic acid

(2S)-2-hydroxy-4-[(2-methyl-5-methylsulfonylbenzoyl)amino]butanoic acid (PubChem CID 107834458) has the molecular formula C13H17NO6S and a molecular weight of 315.35 g/mol. Its IUPAC name is (2S)-2-hydroxy-4-[(2-methyl-5-methylsulfonylbenzoyl)amino]butanoic acid.

Molecular Properties

Compound Name(2S)-2-hydroxy-4-[(2-methyl-5-methylsulfonylbenzoyl)amino]butanoic acid
PubChem CID107834458
Molecular FormulaC13H17NO6S
Molecular Weight315.35 g/mol
Exact Mass315.08
IUPAC Name(2S)-2-hydroxy-4-[(2-methyl-5-methylsulfonylbenzoyl)amino]butanoic acid
SMILESCc1ccc(S(C)(=O)=O)cc1C(=O)NCC[C@H](O)C(=O)O
InChIInChI=1S/C13H17NO6S/c1-8-3-4-9(21(2,19)20)7-10(8)12(16)14-6-5-11(15)13(17)18/h3-4,7,11,15H,5-6H2,1-2H3,(H,14,16)(H,17,18)/t11-/m0/s1
InChIKeyVSGASTJOBLTDFP-NSHDSACASA-N
XLogP-0.04
TPSA120.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 5-0.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-methyl-N-[2-(2-methylpropanoylamino)ethyl]-5-methylsulfonylbenzamide
CID 78779008
2-[[(2-methyl-5-methylsulfonylbenzoyl)amino]methyl]butanoic acid
CID 65217875
N-[(2S)-2-hydroxypropyl]-2-methyl-5-methylsulfonylbenzamide
CID 83029859
6-[(2-methyl-5-methylsulfonylbenzoyl)amino]hexanoic acid
CID 119219761
2-methyl-N-[3-(methylamino)propyl]-5-methylsulfonylbenzamide;hydrochloride
CID 119432199
4-methoxy-2-[(2-methyl-5-methylsulfonylbenzoyl)amino]butanoic acid
CID 120703082
N-[2-(3-hydroxypropylsulfanyl)ethyl]-2-methyl-5-methylsulfonylbenzamide
CID 103800664
N-benzhydryl-2-methyl-5-methylsulfonylbenzamide
CID 27254371
4-[(2-amino-5-methylbenzoyl)amino]-2-hydroxybutanoic acid
CID 107836086
(2S)-4-[(2-fluoro-5-methylbenzoyl)amino]-2-hydroxybutanoic acid
CID 114006664
4-[(2-fluoro-5-methylbenzoyl)amino]-2-hydroxybutanoic acid
CID 107832609
2-methyl-5-methylsulfonyl-N-[4-(4-phenylpiperazin-1-yl)butyl]benzamide
CID 55931172

Frequently Asked Questions

What is the IUPAC name of (2S)-2-hydroxy-4-[(2-methyl-5-methylsulfonylbenzoyl)amino]butanoic acid?
The IUPAC name of (2S)-2-hydroxy-4-[(2-methyl-5-methylsulfonylbenzoyl)amino]butanoic acid (CID 107834458) is (2S)-2-hydroxy-4-[(2-methyl-5-methylsulfonylbenzoyl)amino]butanoic acid.
What is the SMILES notation for (2S)-2-hydroxy-4-[(2-methyl-5-methylsulfonylbenzoyl)amino]butanoic acid?
The canonical SMILES for (2S)-2-hydroxy-4-[(2-methyl-5-methylsulfonylbenzoyl)amino]butanoic acid is Cc1ccc(S(C)(=O)=O)cc1C(=O)NCC[C@H](O)C(=O)O.
What is the InChIKey of (2S)-2-hydroxy-4-[(2-methyl-5-methylsulfonylbenzoyl)amino]butanoic acid?
The InChIKey is VSGASTJOBLTDFP-NSHDSACASA-N. The full InChI is InChI=1S/C13H17NO6S/c1-8-3-4-9(21(2,19)20)7-10(8)12(16)14-6-5-11(15)13(17)18/h3-4,7,11,15H,5-6H2,1-2H3,(H,14,16)(H,17,18)/t11-/m0/s1.
What are the key properties of (2S)-2-hydroxy-4-[(2-methyl-5-methylsulfonylbenzoyl)amino]butanoic acid?
(2S)-2-hydroxy-4-[(2-methyl-5-methylsulfonylbenzoyl)amino]butanoic acid has a molecular weight of 315.35 g/mol, XLogP of -0.04, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-hydroxy-4-[(2-methyl-5-methylsulfonylbenzoyl)amino]butanoic acid is sourced from PubChem (CID 107834458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).