(2S)-2-amino-N-(2,5-dichloro-4-methylphenyl)-3-methylbutanamide

C12H16Cl2N2O — CID 104727039

IUPAC(2S)-2-amino-N-(2,5-dichloro-4-methylphenyl)-3-methylbutanamide
SMILESCc1cc(Cl)c(NC(=O)[C@@H](N)C(C)C)cc1Cl
InChIInChI=1S/C12H16Cl2N2O/c1-6(2)11(15)12(17)16-10-5-8(13)7(3)4-9(10)14/h4-6,11H,15H2,1-3H3,(H,16,17)/t11-/m0/s1
InChIKeyZPRVQLAYNMAVCJ-NSHDSACASA-N
MW275.18 g/mol
LogP3.22
Rot. Bonds3

About (2S)-2-amino-N-(2,5-dichloro-4-methylphenyl)-3-methylbutanamide

(2S)-2-amino-N-(2,5-dichloro-4-methylphenyl)-3-methylbutanamide (PubChem CID 104727039) has the molecular formula C12H16Cl2N2O and a molecular weight of 275.18 g/mol. Its IUPAC name is (2S)-2-amino-N-(2,5-dichloro-4-methylphenyl)-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-(2,5-dichloro-4-methylphenyl)-3-methylbutanamide
PubChem CID104727039
Molecular FormulaC12H16Cl2N2O
Molecular Weight275.18 g/mol
Exact Mass274.06
IUPAC Name(2S)-2-amino-N-(2,5-dichloro-4-methylphenyl)-3-methylbutanamide
SMILESCc1cc(Cl)c(NC(=O)[C@@H](N)C(C)C)cc1Cl
InChIInChI=1S/C12H16Cl2N2O/c1-6(2)11(15)12(17)16-10-5-8(13)7(3)4-9(10)14/h4-6,11H,15H2,1-3H3,(H,16,17)/t11-/m0/s1
InChIKeyZPRVQLAYNMAVCJ-NSHDSACASA-N
XLogP3.22
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.18
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-amino-N-(2-chloro-4-methylphenyl)-3-methylbutanamide
CID 28967933
(2R)-2-amino-N-(2-chloro-4-methylphenyl)-3-methylbutanamide
CID 28967931
4-amino-N-(2,5-dichloro-4-methylphenyl)-2-methylbutanamide
CID 104727116
(2R)-2-amino-N-(2-chloro-4-fluorophenyl)-3-methylbutanamide
CID 29080421
N-(2,5-dichloro-4-methylphenyl)acetamide
CID 112703957
4-[[(2R)-2-amino-3-methylbutanoyl]amino]-5-chloro-2-methoxybenzoic acid
CID 79012377
2-amino-N-(2,5-dichloro-4-methylphenyl)-5-methoxypentanamide
CID 104727023
(2S)-2-amino-N-(2-chloro-5-sulfamoylphenyl)-3-methylbutanamide
CID 61178070
2-amino-N-[2-chloro-5-(trifluoromethyl)phenyl]-3-methylbutanamide
CID 24690259
N-(2-amino-5-chloro-4-methylphenyl)-2-chloropropanamide
CID 11630154
3-[[(2R)-2-amino-3-methylbutanoyl]amino]-4-chloro-N,N-dimethylbenzamide
CID 79011608
2-(2,5-dichloro-4-methylanilino)-2-oxoacetic acid
CID 104727934

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-(2,5-dichloro-4-methylphenyl)-3-methylbutanamide?
The IUPAC name of (2S)-2-amino-N-(2,5-dichloro-4-methylphenyl)-3-methylbutanamide (CID 104727039) is (2S)-2-amino-N-(2,5-dichloro-4-methylphenyl)-3-methylbutanamide.
What is the SMILES notation for (2S)-2-amino-N-(2,5-dichloro-4-methylphenyl)-3-methylbutanamide?
The canonical SMILES for (2S)-2-amino-N-(2,5-dichloro-4-methylphenyl)-3-methylbutanamide is Cc1cc(Cl)c(NC(=O)[C@@H](N)C(C)C)cc1Cl.
What is the InChIKey of (2S)-2-amino-N-(2,5-dichloro-4-methylphenyl)-3-methylbutanamide?
The InChIKey is ZPRVQLAYNMAVCJ-NSHDSACASA-N. The full InChI is InChI=1S/C12H16Cl2N2O/c1-6(2)11(15)12(17)16-10-5-8(13)7(3)4-9(10)14/h4-6,11H,15H2,1-3H3,(H,16,17)/t11-/m0/s1.
What are the key properties of (2S)-2-amino-N-(2,5-dichloro-4-methylphenyl)-3-methylbutanamide?
(2S)-2-amino-N-(2,5-dichloro-4-methylphenyl)-3-methylbutanamide has a molecular weight of 275.18 g/mol, XLogP of 3.22, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-(2,5-dichloro-4-methylphenyl)-3-methylbutanamide is sourced from PubChem (CID 104727039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).