(2S)-2-amino-N-[(2S)-2-(4-chloroanilino)pentyl]-3-methylbutanamide

C16H26ClN3O — CID 70311839

IUPAC(2S)-2-amino-N-[(2S)-2-(4-chloroanilino)pentyl]-3-methylbutanamide
SMILESCCC[C@@H](CNC(=O)[C@@H](N)C(C)C)Nc1ccc(Cl)cc1
InChIInChI=1S/C16H26ClN3O/c1-4-5-14(10-19-16(21)15(18)11(2)3)20-13-8-6-12(17)7-9-13/h6-9,11,14-15,20H,4-5,10,18H2,1-3H3,(H,19,21)/t14-,15-/m0/s1
InChIKeyWUAQFDZLIRZXBK-GJZGRUSLSA-N
MW311.86 g/mol
LogP3.02
Rot. Bonds8

About (2S)-2-amino-N-[(2S)-2-(4-chloroanilino)pentyl]-3-methylbutanamide

(2S)-2-amino-N-[(2S)-2-(4-chloroanilino)pentyl]-3-methylbutanamide (PubChem CID 70311839) has the molecular formula C16H26ClN3O and a molecular weight of 311.86 g/mol. Its IUPAC name is (2S)-2-amino-N-[(2S)-2-(4-chloroanilino)pentyl]-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(2S)-2-(4-chloroanilino)pentyl]-3-methylbutanamide
PubChem CID70311839
Molecular FormulaC16H26ClN3O
Molecular Weight311.86 g/mol
Exact Mass311.18
IUPAC Name(2S)-2-amino-N-[(2S)-2-(4-chloroanilino)pentyl]-3-methylbutanamide
SMILESCCC[C@@H](CNC(=O)[C@@H](N)C(C)C)Nc1ccc(Cl)cc1
InChIInChI=1S/C16H26ClN3O/c1-4-5-14(10-19-16(21)15(18)11(2)3)20-13-8-6-12(17)7-9-13/h6-9,11,14-15,20H,4-5,10,18H2,1-3H3,(H,19,21)/t14-,15-/m0/s1
InChIKeyWUAQFDZLIRZXBK-GJZGRUSLSA-N
XLogP3.02
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.86
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-amino-N-[2-(4-chlorophenoxy)propyl]-3-methylbutanamide
CID 15239278
2-amino-N-(4-chlorophenyl)-3-methylbutanamide
CID 18994324
2-amino-N-[2-(4-chlorophenyl)ethyl]-3-methylbutanamide;hydrochloride
CID 119263480
(2R)-2-amino-N-(4-chlorophenyl)pentanamide
CID 93255469
(2S)-2-amino-3-methyl-N-[(2R)-3-methyl-2-[4-(trifluoromethyl)anilino]butyl]butanamide
CID 58834443
N-butyl-2-(4-chloroanilino)propanamide
CID 43112925
(2S)-2-amino-N-(4-chlorophenyl)-3-methylpentanamide
CID 22690865
(2S)-2-amino-N-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-3-methylbutanamide
CID 82961362
2-amino-3-methyl-N-(2-methylpropyl)butanamide
CID 19602466
2-amino-N-(4-chlorophenyl)-3-methylpentanamide;hydrochloride
CID 119671236
3-[[(3R)-4-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-(4-chlorophenyl)butanoyl]amino]propanoic acid;hydrochloride
CID 44667355
2-amino-3-methyl-N-propylbutanamide;ethane
CID 143224871

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(2S)-2-(4-chloroanilino)pentyl]-3-methylbutanamide?
The IUPAC name of (2S)-2-amino-N-[(2S)-2-(4-chloroanilino)pentyl]-3-methylbutanamide (CID 70311839) is (2S)-2-amino-N-[(2S)-2-(4-chloroanilino)pentyl]-3-methylbutanamide.
What is the SMILES notation for (2S)-2-amino-N-[(2S)-2-(4-chloroanilino)pentyl]-3-methylbutanamide?
The canonical SMILES for (2S)-2-amino-N-[(2S)-2-(4-chloroanilino)pentyl]-3-methylbutanamide is CCC[C@@H](CNC(=O)[C@@H](N)C(C)C)Nc1ccc(Cl)cc1.
What is the InChIKey of (2S)-2-amino-N-[(2S)-2-(4-chloroanilino)pentyl]-3-methylbutanamide?
The InChIKey is WUAQFDZLIRZXBK-GJZGRUSLSA-N. The full InChI is InChI=1S/C16H26ClN3O/c1-4-5-14(10-19-16(21)15(18)11(2)3)20-13-8-6-12(17)7-9-13/h6-9,11,14-15,20H,4-5,10,18H2,1-3H3,(H,19,21)/t14-,15-/m0/s1.
What are the key properties of (2S)-2-amino-N-[(2S)-2-(4-chloroanilino)pentyl]-3-methylbutanamide?
(2S)-2-amino-N-[(2S)-2-(4-chloroanilino)pentyl]-3-methylbutanamide has a molecular weight of 311.86 g/mol, XLogP of 3.02, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(2S)-2-(4-chloroanilino)pentyl]-3-methylbutanamide is sourced from PubChem (CID 70311839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).