(2R)-2-[(4-amino-3,5-dichlorobenzoyl)amino]-4-methylsulfanylbutanoic acid

C12H14Cl2N2O3S — CID 104909263

IUPAC(2R)-2-[(4-amino-3,5-dichlorobenzoyl)amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@@H](NC(=O)c1cc(Cl)c(N)c(Cl)c1)C(=O)O
InChIInChI=1S/C12H14Cl2N2O3S/c1-20-3-2-9(12(18)19)16-11(17)6-4-7(13)10(15)8(14)5-6/h4-5,9H,2-3,15H2,1H3,(H,16,17)(H,18,19)/t9-/m1/s1
InChIKeyBCTMLZXICWABIU-SECBINFHSA-N
MW337.23 g/mol
LogP2.51
Rot. Bonds6

About (2R)-2-[(4-amino-3,5-dichlorobenzoyl)amino]-4-methylsulfanylbutanoic acid

(2R)-2-[(4-amino-3,5-dichlorobenzoyl)amino]-4-methylsulfanylbutanoic acid (PubChem CID 104909263) has the molecular formula C12H14Cl2N2O3S and a molecular weight of 337.23 g/mol. Its IUPAC name is (2R)-2-[(4-amino-3,5-dichlorobenzoyl)amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[(4-amino-3,5-dichlorobenzoyl)amino]-4-methylsulfanylbutanoic acid
PubChem CID104909263
Molecular FormulaC12H14Cl2N2O3S
Molecular Weight337.23 g/mol
Exact Mass336.01
IUPAC Name(2R)-2-[(4-amino-3,5-dichlorobenzoyl)amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@@H](NC(=O)c1cc(Cl)c(N)c(Cl)c1)C(=O)O
InChIInChI=1S/C12H14Cl2N2O3S/c1-20-3-2-9(12(18)19)16-11(17)6-4-7(13)10(15)8(14)5-6/h4-5,9H,2-3,15H2,1H3,(H,16,17)(H,18,19)/t9-/m1/s1
InChIKeyBCTMLZXICWABIU-SECBINFHSA-N
XLogP2.51
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.23
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[(4-amino-3,5-dichlorobenzoyl)amino]pentanoic acid
CID 107564962
2-[(3-amino-4-chlorobenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 61157151
2-[(3-chloro-5-methylbenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 81323206
(2S)-2-[(4-amino-3,5-dichlorobenzoyl)amino]-4-methylpentanoic acid
CID 82832858
2-[(3-bromo-5-methylbenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 113460475
(2S)-2-[(2-chloro-5-hydroxybenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 106500234
(2S)-2-[(4-chloro-3-nitrobenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 7062973
(2R)-2-[(5-bromo-2-chlorobenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 93302632
(2S)-2-[(2-methyl-6-oxo-1H-pyridine-4-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 126424544
2-[(3,5-dichloro-2-iodobenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 43238697
(2R)-2-[[4-chloro-3-(dimethylsulfamoyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 41255711
(2R)-2-[(5-methylpyridine-3-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 104906391

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-amino-3,5-dichlorobenzoyl)amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2R)-2-[(4-amino-3,5-dichlorobenzoyl)amino]-4-methylsulfanylbutanoic acid (CID 104909263) is (2R)-2-[(4-amino-3,5-dichlorobenzoyl)amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2R)-2-[(4-amino-3,5-dichlorobenzoyl)amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2R)-2-[(4-amino-3,5-dichlorobenzoyl)amino]-4-methylsulfanylbutanoic acid is CSCC[C@@H](NC(=O)c1cc(Cl)c(N)c(Cl)c1)C(=O)O.
What is the InChIKey of (2R)-2-[(4-amino-3,5-dichlorobenzoyl)amino]-4-methylsulfanylbutanoic acid?
The InChIKey is BCTMLZXICWABIU-SECBINFHSA-N. The full InChI is InChI=1S/C12H14Cl2N2O3S/c1-20-3-2-9(12(18)19)16-11(17)6-4-7(13)10(15)8(14)5-6/h4-5,9H,2-3,15H2,1H3,(H,16,17)(H,18,19)/t9-/m1/s1.
What are the key properties of (2R)-2-[(4-amino-3,5-dichlorobenzoyl)amino]-4-methylsulfanylbutanoic acid?
(2R)-2-[(4-amino-3,5-dichlorobenzoyl)amino]-4-methylsulfanylbutanoic acid has a molecular weight of 337.23 g/mol, XLogP of 2.51, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4-amino-3,5-dichlorobenzoyl)amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 104909263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).