(2S)-4-hydroxy-2-[(2-methylsulfanylbenzoyl)amino]butanoic acid

C12H15NO4S — CID 114004889

IUPAC(2S)-4-hydroxy-2-[(2-methylsulfanylbenzoyl)amino]butanoic acid
SMILESCSc1ccccc1C(=O)N[C@@H](CCO)C(=O)O
InChIInChI=1S/C12H15NO4S/c1-18-10-5-3-2-4-8(10)11(15)13-9(6-7-14)12(16)17/h2-5,9,14H,6-7H2,1H3,(H,13,15)(H,16,17)/t9-/m0/s1
InChIKeySCKBCSGHPWYVAE-VIFPVBQESA-N
MW269.32 g/mol
LogP0.97
Rot. Bonds6

About (2S)-4-hydroxy-2-[(2-methylsulfanylbenzoyl)amino]butanoic acid

(2S)-4-hydroxy-2-[(2-methylsulfanylbenzoyl)amino]butanoic acid (PubChem CID 114004889) has the molecular formula C12H15NO4S and a molecular weight of 269.32 g/mol. Its IUPAC name is (2S)-4-hydroxy-2-[(2-methylsulfanylbenzoyl)amino]butanoic acid.

Molecular Properties

Compound Name(2S)-4-hydroxy-2-[(2-methylsulfanylbenzoyl)amino]butanoic acid
PubChem CID114004889
Molecular FormulaC12H15NO4S
Molecular Weight269.32 g/mol
Exact Mass269.07
IUPAC Name(2S)-4-hydroxy-2-[(2-methylsulfanylbenzoyl)amino]butanoic acid
SMILESCSc1ccccc1C(=O)N[C@@H](CCO)C(=O)O
InChIInChI=1S/C12H15NO4S/c1-18-10-5-3-2-4-8(10)11(15)13-9(6-7-14)12(16)17/h2-5,9,14H,6-7H2,1H3,(H,13,15)(H,16,17)/t9-/m0/s1
InChIKeySCKBCSGHPWYVAE-VIFPVBQESA-N
XLogP0.97
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 50.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-4-hydroxy-2-[(2-methylsulfanylbenzoyl)amino]butanoic acid
CID 107823547
(2R)-2-[(2-methylsulfanylbenzoyl)amino]pentanoic acid
CID 107563529
(2R)-5-amino-2-[(2-methylsulfanylbenzoyl)amino]-5-oxopentanoic acid
CID 107830012
(2R)-2-[[2-(difluoromethylsulfanyl)benzoyl]amino]-4-hydroxybutanoic acid
CID 107823709
2-[(2-fluorobenzoyl)amino]-4-hydroxybutanoic acid
CID 61242891
(2R)-2-[(2,3-dimethylbenzoyl)amino]-4-hydroxybutanoic acid
CID 107823072
4-hydroxy-2-[[2-(methoxymethyl)benzoyl]amino]butanoic acid
CID 61243092
(2R)-2-[(2-ethylsulfonylbenzoyl)amino]-4-hydroxybutanoic acid
CID 107822726
(2S)-2-[(2-chloro-3-fluorobenzoyl)amino]-4-hydroxybutanoic acid
CID 114004822
(2S)-2-[(3-amino-2-methylbenzoyl)amino]-4-hydroxybutanoic acid
CID 107824809
N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-2-methylsulfanylbenzamide
CID 79252526
(2S,3S)-3-methyl-2-[(2-methylsulfanylbenzoyl)amino]pentanoic acid
CID 61137536

Frequently Asked Questions

What is the IUPAC name of (2S)-4-hydroxy-2-[(2-methylsulfanylbenzoyl)amino]butanoic acid?
The IUPAC name of (2S)-4-hydroxy-2-[(2-methylsulfanylbenzoyl)amino]butanoic acid (CID 114004889) is (2S)-4-hydroxy-2-[(2-methylsulfanylbenzoyl)amino]butanoic acid.
What is the SMILES notation for (2S)-4-hydroxy-2-[(2-methylsulfanylbenzoyl)amino]butanoic acid?
The canonical SMILES for (2S)-4-hydroxy-2-[(2-methylsulfanylbenzoyl)amino]butanoic acid is CSc1ccccc1C(=O)N[C@@H](CCO)C(=O)O.
What is the InChIKey of (2S)-4-hydroxy-2-[(2-methylsulfanylbenzoyl)amino]butanoic acid?
The InChIKey is SCKBCSGHPWYVAE-VIFPVBQESA-N. The full InChI is InChI=1S/C12H15NO4S/c1-18-10-5-3-2-4-8(10)11(15)13-9(6-7-14)12(16)17/h2-5,9,14H,6-7H2,1H3,(H,13,15)(H,16,17)/t9-/m0/s1.
What are the key properties of (2S)-4-hydroxy-2-[(2-methylsulfanylbenzoyl)amino]butanoic acid?
(2S)-4-hydroxy-2-[(2-methylsulfanylbenzoyl)amino]butanoic acid has a molecular weight of 269.32 g/mol, XLogP of 0.97, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-hydroxy-2-[(2-methylsulfanylbenzoyl)amino]butanoic acid is sourced from PubChem (CID 114004889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).