(2S)-2-amino-N-(5-chloro-2-cyanophenyl)-3-methylbutanamide

C12H14ClN3O — CID 61156530

IUPAC(2S)-2-amino-N-(5-chloro-2-cyanophenyl)-3-methylbutanamide
SMILESCC(C)[C@H](N)C(=O)Nc1cc(Cl)ccc1C#N
InChIInChI=1S/C12H14ClN3O/c1-7(2)11(15)12(17)16-10-5-9(13)4-3-8(10)6-14/h3-5,7,11H,15H2,1-2H3,(H,16,17)/t11-/m0/s1
InChIKeyHOEWIHTYUSJVRW-NSHDSACASA-N
MW251.72 g/mol
LogP2.13
Rot. Bonds3

About (2S)-2-amino-N-(5-chloro-2-cyanophenyl)-3-methylbutanamide

(2S)-2-amino-N-(5-chloro-2-cyanophenyl)-3-methylbutanamide (PubChem CID 61156530) has the molecular formula C12H14ClN3O and a molecular weight of 251.72 g/mol. Its IUPAC name is (2S)-2-amino-N-(5-chloro-2-cyanophenyl)-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-(5-chloro-2-cyanophenyl)-3-methylbutanamide
PubChem CID61156530
Molecular FormulaC12H14ClN3O
Molecular Weight251.72 g/mol
Exact Mass251.08
IUPAC Name(2S)-2-amino-N-(5-chloro-2-cyanophenyl)-3-methylbutanamide
SMILESCC(C)[C@H](N)C(=O)Nc1cc(Cl)ccc1C#N
InChIInChI=1S/C12H14ClN3O/c1-7(2)11(15)12(17)16-10-5-9(13)4-3-8(10)6-14/h3-5,7,11H,15H2,1-2H3,(H,16,17)/t11-/m0/s1
InChIKeyHOEWIHTYUSJVRW-NSHDSACASA-N
XLogP2.13
TPSA78.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.72
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-amino-N-(5-bromo-2-cyanophenyl)-3-methylbutanamide
CID 114002534
(2S)-2-amino-N-(2-bromo-5-chlorophenyl)-3-methylbutanamide
CID 81271294
(2S)-2-[(5-chloro-2-cyanophenyl)carbamoylamino]-3-methylbutanoic acid
CID 64918726
2-bromo-N-(5-chloro-2-cyanophenyl)butanamide
CID 60723141
2-[(5-chloro-2-cyanophenyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 64918941
2-[(5-chloro-2-cyanophenyl)carbamoylamino]-3-hydroxybutanoic acid
CID 64917691
4-amino-N-(5-chloro-2-cyanophenyl)-2,2-dimethylbutanamide
CID 114285571
2-(5-chloro-2-cyanoanilino)-N-propan-2-ylpropanamide
CID 64917926
N-(5-chloro-2-cyanophenyl)-3-(propan-2-ylamino)propanamide
CID 54920661
N-(5-chloro-2-cyanophenyl)-4-methylbenzamide
CID 60628684
N-(5-chloro-2-cyanophenyl)-2-(5-chloro-2-methylanilino)acetamide
CID 9102944
N-(5-chloro-2-cyanophenyl)-3-(ethylamino)butanamide
CID 55123280

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-(5-chloro-2-cyanophenyl)-3-methylbutanamide?
The IUPAC name of (2S)-2-amino-N-(5-chloro-2-cyanophenyl)-3-methylbutanamide (CID 61156530) is (2S)-2-amino-N-(5-chloro-2-cyanophenyl)-3-methylbutanamide.
What is the SMILES notation for (2S)-2-amino-N-(5-chloro-2-cyanophenyl)-3-methylbutanamide?
The canonical SMILES for (2S)-2-amino-N-(5-chloro-2-cyanophenyl)-3-methylbutanamide is CC(C)[C@H](N)C(=O)Nc1cc(Cl)ccc1C#N.
What is the InChIKey of (2S)-2-amino-N-(5-chloro-2-cyanophenyl)-3-methylbutanamide?
The InChIKey is HOEWIHTYUSJVRW-NSHDSACASA-N. The full InChI is InChI=1S/C12H14ClN3O/c1-7(2)11(15)12(17)16-10-5-9(13)4-3-8(10)6-14/h3-5,7,11H,15H2,1-2H3,(H,16,17)/t11-/m0/s1.
What are the key properties of (2S)-2-amino-N-(5-chloro-2-cyanophenyl)-3-methylbutanamide?
(2S)-2-amino-N-(5-chloro-2-cyanophenyl)-3-methylbutanamide has a molecular weight of 251.72 g/mol, XLogP of 2.13, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-(5-chloro-2-cyanophenyl)-3-methylbutanamide is sourced from PubChem (CID 61156530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).