(2S)-3-[(2-chloro-5-methylsulfanylbenzoyl)amino]-2-hydroxypropanoic acid

C11H12ClNO4S — CID 114006398

IUPAC(2S)-3-[(2-chloro-5-methylsulfanylbenzoyl)amino]-2-hydroxypropanoic acid
SMILESCSc1ccc(Cl)c(C(=O)NC[C@H](O)C(=O)O)c1
InChIInChI=1S/C11H12ClNO4S/c1-18-6-2-3-8(12)7(4-6)10(15)13-5-9(14)11(16)17/h2-4,9,14H,5H2,1H3,(H,13,15)(H,16,17)/t9-/m0/s1
InChIKeyHNUBBAKSYUPKSG-VIFPVBQESA-N
MW289.74 g/mol
LogP1.24
Rot. Bonds5

About (2S)-3-[(2-chloro-5-methylsulfanylbenzoyl)amino]-2-hydroxypropanoic acid

(2S)-3-[(2-chloro-5-methylsulfanylbenzoyl)amino]-2-hydroxypropanoic acid (PubChem CID 114006398) has the molecular formula C11H12ClNO4S and a molecular weight of 289.74 g/mol. Its IUPAC name is (2S)-3-[(2-chloro-5-methylsulfanylbenzoyl)amino]-2-hydroxypropanoic acid.

Molecular Properties

Compound Name(2S)-3-[(2-chloro-5-methylsulfanylbenzoyl)amino]-2-hydroxypropanoic acid
PubChem CID114006398
Molecular FormulaC11H12ClNO4S
Molecular Weight289.74 g/mol
Exact Mass289.02
IUPAC Name(2S)-3-[(2-chloro-5-methylsulfanylbenzoyl)amino]-2-hydroxypropanoic acid
SMILESCSc1ccc(Cl)c(C(=O)NC[C@H](O)C(=O)O)c1
InChIInChI=1S/C11H12ClNO4S/c1-18-6-2-3-8(12)7(4-6)10(15)13-5-9(14)11(16)17/h2-4,9,14H,5H2,1H3,(H,13,15)(H,16,17)/t9-/m0/s1
InChIKeyHNUBBAKSYUPKSG-VIFPVBQESA-N
XLogP1.24
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.74
LogP ≤ 51.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-N-(2-ethylbutyl)-5-methylsulfanylbenzamide
CID 115612538
N-(2-bromoethyl)-2-chloro-5-methylsulfanylbenzamide
CID 114307468
N-(2-aminoethyl)-2-chloro-5-methylsulfanylbenzamide
CID 61379070
2-chloro-N-[2-(dimethylamino)-3-phenylpropyl]-5-methylsulfanylbenzamide
CID 51150496
2-chloro-N-(3-hydroxy-2,2,4-trimethylpentyl)-5-methylsulfanylbenzamide
CID 109380612
2-chloro-5-methylsulfanyl-N-(2,2,2-trifluoroethyl)benzamide
CID 78780256
2-chloro-5-methylsulfanyl-N-propan-2-ylbenzamide
CID 4806698
2-chloro-N-(5-hydroxypentyl)-5-methylsulfanylbenzamide
CID 107319089
2-chloro-N-[(2-chlorophenyl)methyl]-5-methylsulfanylbenzamide
CID 26692390
2-chloro-N-(2-hydroxy-2-phenylpropyl)-5-methylsulfanylbenzamide
CID 111335170
4-amino-2-[(2-chloro-5-methylsulfanylbenzoyl)amino]-4-oxobutanoic acid
CID 43240153
2-methoxy-3-[(2-methyl-5-methylsulfanylbenzoyl)amino]propanoic acid
CID 106107843

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[(2-chloro-5-methylsulfanylbenzoyl)amino]-2-hydroxypropanoic acid?
The IUPAC name of (2S)-3-[(2-chloro-5-methylsulfanylbenzoyl)amino]-2-hydroxypropanoic acid (CID 114006398) is (2S)-3-[(2-chloro-5-methylsulfanylbenzoyl)amino]-2-hydroxypropanoic acid.
What is the SMILES notation for (2S)-3-[(2-chloro-5-methylsulfanylbenzoyl)amino]-2-hydroxypropanoic acid?
The canonical SMILES for (2S)-3-[(2-chloro-5-methylsulfanylbenzoyl)amino]-2-hydroxypropanoic acid is CSc1ccc(Cl)c(C(=O)NC[C@H](O)C(=O)O)c1.
What is the InChIKey of (2S)-3-[(2-chloro-5-methylsulfanylbenzoyl)amino]-2-hydroxypropanoic acid?
The InChIKey is HNUBBAKSYUPKSG-VIFPVBQESA-N. The full InChI is InChI=1S/C11H12ClNO4S/c1-18-6-2-3-8(12)7(4-6)10(15)13-5-9(14)11(16)17/h2-4,9,14H,5H2,1H3,(H,13,15)(H,16,17)/t9-/m0/s1.
What are the key properties of (2S)-3-[(2-chloro-5-methylsulfanylbenzoyl)amino]-2-hydroxypropanoic acid?
(2S)-3-[(2-chloro-5-methylsulfanylbenzoyl)amino]-2-hydroxypropanoic acid has a molecular weight of 289.74 g/mol, XLogP of 1.24, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[(2-chloro-5-methylsulfanylbenzoyl)amino]-2-hydroxypropanoic acid is sourced from PubChem (CID 114006398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).