(2S)-2-[(2,4-dichloro-5-methylsulfanylbenzoyl)amino]-3-methylbutanoic acid

C13H15Cl2NO3S — CID 119360130

IUPAC(2S)-2-[(2,4-dichloro-5-methylsulfanylbenzoyl)amino]-3-methylbutanoic acid
SMILESCSc1cc(C(=O)N[C@H](C(=O)O)C(C)C)c(Cl)cc1Cl
InChIInChI=1S/C13H15Cl2NO3S/c1-6(2)11(13(18)19)16-12(17)7-4-10(20-3)9(15)5-8(7)14/h4-6,11H,1-3H3,(H,16,17)(H,18,19)/t11-/m0/s1
InChIKeyFSGAHCDRLISTLZ-NSHDSACASA-N
MW336.24 g/mol
LogP3.55
Rot. Bonds5

About (2S)-2-[(2,4-dichloro-5-methylsulfanylbenzoyl)amino]-3-methylbutanoic acid

(2S)-2-[(2,4-dichloro-5-methylsulfanylbenzoyl)amino]-3-methylbutanoic acid (PubChem CID 119360130) has the molecular formula C13H15Cl2NO3S and a molecular weight of 336.24 g/mol. Its IUPAC name is (2S)-2-[(2,4-dichloro-5-methylsulfanylbenzoyl)amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2,4-dichloro-5-methylsulfanylbenzoyl)amino]-3-methylbutanoic acid
PubChem CID119360130
Molecular FormulaC13H15Cl2NO3S
Molecular Weight336.24 g/mol
Exact Mass335.01
IUPAC Name(2S)-2-[(2,4-dichloro-5-methylsulfanylbenzoyl)amino]-3-methylbutanoic acid
SMILESCSc1cc(C(=O)N[C@H](C(=O)O)C(C)C)c(Cl)cc1Cl
InChIInChI=1S/C13H15Cl2NO3S/c1-6(2)11(13(18)19)16-12(17)7-4-10(20-3)9(15)5-8(7)14/h4-6,11H,1-3H3,(H,16,17)(H,18,19)/t11-/m0/s1
InChIKeyFSGAHCDRLISTLZ-NSHDSACASA-N
XLogP3.55
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.24
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2-chloro-4,5-dimethylbenzoyl)amino]-3-methylbutanoic acid
CID 120513273
(2R)-2-[(2-chloro-4-methylbenzoyl)amino]-3-methylbutanoic acid
CID 106860616
(2R)-2-[(2,5-dichloropyridine-4-carbonyl)amino]-3-methylbutanoic acid
CID 114036881
(2R)-2-[(2-chloro-4-iodobenzoyl)amino]-3-methylbutanoic acid
CID 119368409
2-[(2,5-dichlorothiophene-3-carbonyl)amino]-3-methylbutanoic acid
CID 103628563
2-[(2-chlorofuran-3-carbonyl)amino]-3-methylbutanoic acid
CID 106683293
2-[(5-chloro-2-hydroxybenzoyl)amino]-3-methylbutanoic acid
CID 43185169
2-[(3,5-dichlorobenzoyl)amino]-3-methylbutanoic acid
CID 16773523
(2S)-2-[(3,4-dichlorobenzoyl)amino]-3-methylbutanoic acid
CID 42255555
N-(2-amino-1-cyclopropylethyl)-2,4-dichloro-5-methylsulfanylbenzamide;hydrochloride
CID 119614679
(2S)-2-[(3-chloro-4-fluorobenzoyl)amino]-3-methylbutanoic acid
CID 81450781
(2S)-2-[(5-chloro-2-iodobenzoyl)amino]-3-methylbutanoic acid
CID 103804174

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2,4-dichloro-5-methylsulfanylbenzoyl)amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[(2,4-dichloro-5-methylsulfanylbenzoyl)amino]-3-methylbutanoic acid (CID 119360130) is (2S)-2-[(2,4-dichloro-5-methylsulfanylbenzoyl)amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[(2,4-dichloro-5-methylsulfanylbenzoyl)amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[(2,4-dichloro-5-methylsulfanylbenzoyl)amino]-3-methylbutanoic acid is CSc1cc(C(=O)N[C@H](C(=O)O)C(C)C)c(Cl)cc1Cl.
What is the InChIKey of (2S)-2-[(2,4-dichloro-5-methylsulfanylbenzoyl)amino]-3-methylbutanoic acid?
The InChIKey is FSGAHCDRLISTLZ-NSHDSACASA-N. The full InChI is InChI=1S/C13H15Cl2NO3S/c1-6(2)11(13(18)19)16-12(17)7-4-10(20-3)9(15)5-8(7)14/h4-6,11H,1-3H3,(H,16,17)(H,18,19)/t11-/m0/s1.
What are the key properties of (2S)-2-[(2,4-dichloro-5-methylsulfanylbenzoyl)amino]-3-methylbutanoic acid?
(2S)-2-[(2,4-dichloro-5-methylsulfanylbenzoyl)amino]-3-methylbutanoic acid has a molecular weight of 336.24 g/mol, XLogP of 3.55, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2,4-dichloro-5-methylsulfanylbenzoyl)amino]-3-methylbutanoic acid is sourced from PubChem (CID 119360130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).