(2S)-N-(4-acetamido-3-chlorophenyl)-2-amino-3-methylbutanamide;hydrochloride

C13H19Cl2N3O2 — CID 119276951

IUPAC(2S)-N-(4-acetamido-3-chlorophenyl)-2-amino-3-methylbutanamide;hydrochloride
SMILESCC(=O)Nc1ccc(NC(=O)[C@@H](N)C(C)C)cc1Cl.Cl
InChIInChI=1S/C13H18ClN3O2.ClH/c1-7(2)12(15)13(19)17-9-4-5-11(10(14)6-9)16-8(3)18;/h4-7,12H,15H2,1-3H3,(H,16,18)(H,17,19);1H/t12-;/m0./s1
InChIKeyLMDIRZDKYLMSHS-YDALLXLXSA-N
MW320.22 g/mol
LogP2.64
Rot. Bonds4

About (2S)-N-(4-acetamido-3-chlorophenyl)-2-amino-3-methylbutanamide;hydrochloride

(2S)-N-(4-acetamido-3-chlorophenyl)-2-amino-3-methylbutanamide;hydrochloride (PubChem CID 119276951) has the molecular formula C13H19Cl2N3O2 and a molecular weight of 320.22 g/mol. Its IUPAC name is (2S)-N-(4-acetamido-3-chlorophenyl)-2-amino-3-methylbutanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-N-(4-acetamido-3-chlorophenyl)-2-amino-3-methylbutanamide;hydrochloride
PubChem CID119276951
Molecular FormulaC13H19Cl2N3O2
Molecular Weight320.22 g/mol
Exact Mass319.09
IUPAC Name(2S)-N-(4-acetamido-3-chlorophenyl)-2-amino-3-methylbutanamide;hydrochloride
SMILESCC(=O)Nc1ccc(NC(=O)[C@@H](N)C(C)C)cc1Cl.Cl
InChIInChI=1S/C13H18ClN3O2.ClH/c1-7(2)12(15)13(19)17-9-4-5-11(10(14)6-9)16-8(3)18;/h4-7,12H,15H2,1-3H3,(H,16,18)(H,17,19);1H/t12-;/m0./s1
InChIKeyLMDIRZDKYLMSHS-YDALLXLXSA-N
XLogP2.64
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.22
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-acetamido-3-chlorophenyl)-2-methylbutanamide
CID 18149192
N-(3-acetamido-4-methoxyphenyl)-2-amino-3-methylbutanamide;hydrochloride
CID 119278957
(2S)-2-amino-N-(2-chloro-4-methylphenyl)-3-methylbutanamide
CID 28967933
(2R)-2-amino-N-(2-chloro-4-methylphenyl)-3-methylbutanamide
CID 28967931
2-amino-N-(4-chloro-3-fluorophenyl)-3-methylbutanamide
CID 43708823
(2R)-2-amino-N-(2-chloro-4-fluorophenyl)-3-methylbutanamide
CID 29080421
N-(3-acetamido-4-methoxyphenyl)-2-amino-3-methylbutanamide
CID 119278958
5-[(2-amino-3-methylbutanoyl)amino]-2-chloro-N,N-dimethylbenzamide;hydrochloride
CID 119286908
2-amino-N-(4-chlorophenyl)-3-methylbutanamide
CID 18994324
5-acetamido-2-[[(2S)-2-amino-3-methylbutanoyl]amino]benzoic acid
CID 61157962
(2S)-2-amino-N-(3-chloro-4-ethoxyphenyl)-3-methylbutanamide
CID 61179599
2-amino-N-(3-chloro-4-ethoxyphenyl)-3-methylbutanamide
CID 54862511

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-acetamido-3-chlorophenyl)-2-amino-3-methylbutanamide;hydrochloride?
The IUPAC name of (2S)-N-(4-acetamido-3-chlorophenyl)-2-amino-3-methylbutanamide;hydrochloride (CID 119276951) is (2S)-N-(4-acetamido-3-chlorophenyl)-2-amino-3-methylbutanamide;hydrochloride.
What is the SMILES notation for (2S)-N-(4-acetamido-3-chlorophenyl)-2-amino-3-methylbutanamide;hydrochloride?
The canonical SMILES for (2S)-N-(4-acetamido-3-chlorophenyl)-2-amino-3-methylbutanamide;hydrochloride is CC(=O)Nc1ccc(NC(=O)[C@@H](N)C(C)C)cc1Cl.Cl.
What is the InChIKey of (2S)-N-(4-acetamido-3-chlorophenyl)-2-amino-3-methylbutanamide;hydrochloride?
The InChIKey is LMDIRZDKYLMSHS-YDALLXLXSA-N. The full InChI is InChI=1S/C13H18ClN3O2.ClH/c1-7(2)12(15)13(19)17-9-4-5-11(10(14)6-9)16-8(3)18;/h4-7,12H,15H2,1-3H3,(H,16,18)(H,17,19);1H/t12-;/m0./s1.
What are the key properties of (2S)-N-(4-acetamido-3-chlorophenyl)-2-amino-3-methylbutanamide;hydrochloride?
(2S)-N-(4-acetamido-3-chlorophenyl)-2-amino-3-methylbutanamide;hydrochloride has a molecular weight of 320.22 g/mol, XLogP of 2.64, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(4-acetamido-3-chlorophenyl)-2-amino-3-methylbutanamide;hydrochloride is sourced from PubChem (CID 119276951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).