(2S)-2-amino-N-(5-hydroxy-4-methylpentyl)-4-phenylbutanamide

C16H26N2O2 — CID 106161296

IUPAC(2S)-2-amino-N-(5-hydroxy-4-methylpentyl)-4-phenylbutanamide
SMILESCC(CO)CCCNC(=O)[C@@H](N)CCc1ccccc1
InChIInChI=1S/C16H26N2O2/c1-13(12-19)6-5-11-18-16(20)15(17)10-9-14-7-3-2-4-8-14/h2-4,7-8,13,15,19H,5-6,9-12,17H2,1H3,(H,18,20)/t13?,15-/m0/s1
InChIKeyHODBQUZBGUXAFP-WUJWULDRSA-N
MW278.40 g/mol
LogP1.47
Rot. Bonds9

About (2S)-2-amino-N-(5-hydroxy-4-methylpentyl)-4-phenylbutanamide

(2S)-2-amino-N-(5-hydroxy-4-methylpentyl)-4-phenylbutanamide (PubChem CID 106161296) has the molecular formula C16H26N2O2 and a molecular weight of 278.40 g/mol. Its IUPAC name is (2S)-2-amino-N-(5-hydroxy-4-methylpentyl)-4-phenylbutanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-(5-hydroxy-4-methylpentyl)-4-phenylbutanamide
PubChem CID106161296
Molecular FormulaC16H26N2O2
Molecular Weight278.40 g/mol
Exact Mass278.20
IUPAC Name(2S)-2-amino-N-(5-hydroxy-4-methylpentyl)-4-phenylbutanamide
SMILESCC(CO)CCCNC(=O)[C@@H](N)CCc1ccccc1
InChIInChI=1S/C16H26N2O2/c1-13(12-19)6-5-11-18-16(20)15(17)10-9-14-7-3-2-4-8-14/h2-4,7-8,13,15,19H,5-6,9-12,17H2,1H3,(H,18,20)/t13?,15-/m0/s1
InChIKeyHODBQUZBGUXAFP-WUJWULDRSA-N
XLogP1.47
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 51.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(5-hydroxy-4-methylpentyl)-2-phenylacetamide
CID 103862364
(2R)-2-[(2-amino-4-phenylbutanoyl)amino]propanoic acid
CID 104984248
2-amino-N-[2-(carbamoylamino)ethyl]-4-phenylbutanamide
CID 114929288
(2S)-2-amino-N-[4-(dimethylamino)butyl]-4-phenylbutanamide
CID 104984289
(2S)-2-amino-4-phenyl-N-(5,5,5-trifluoropentyl)butanamide
CID 104984699
(2R)-2-amino-N-(5-hydroxy-4-methylpentyl)-3-(4-hydroxyphenyl)propanamide
CID 106161295
2-amino-N-[3-(methanesulfonamido)propyl]-4-phenylbutanamide
CID 106336413
2-methyl-5-(3-phenylpropylamino)pentan-1-ol
CID 114151635
4-[(2-amino-4-phenylbutanoyl)amino]-3-methylbutanoic acid
CID 114929069
(2S)-2-amino-N-[2-(3-hydroxypropylsulfanyl)ethyl]-4-phenylbutanamide
CID 106310901
(2S)-2-amino-4-methyl-N-(3-phenylpropyl)pentanamide
CID 22691113
2-amino-N-[2-[methyl(propan-2-yl)amino]ethyl]-4-phenylbutanamide
CID 114928129

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-(5-hydroxy-4-methylpentyl)-4-phenylbutanamide?
The IUPAC name of (2S)-2-amino-N-(5-hydroxy-4-methylpentyl)-4-phenylbutanamide (CID 106161296) is (2S)-2-amino-N-(5-hydroxy-4-methylpentyl)-4-phenylbutanamide.
What is the SMILES notation for (2S)-2-amino-N-(5-hydroxy-4-methylpentyl)-4-phenylbutanamide?
The canonical SMILES for (2S)-2-amino-N-(5-hydroxy-4-methylpentyl)-4-phenylbutanamide is CC(CO)CCCNC(=O)[C@@H](N)CCc1ccccc1.
What is the InChIKey of (2S)-2-amino-N-(5-hydroxy-4-methylpentyl)-4-phenylbutanamide?
The InChIKey is HODBQUZBGUXAFP-WUJWULDRSA-N. The full InChI is InChI=1S/C16H26N2O2/c1-13(12-19)6-5-11-18-16(20)15(17)10-9-14-7-3-2-4-8-14/h2-4,7-8,13,15,19H,5-6,9-12,17H2,1H3,(H,18,20)/t13?,15-/m0/s1.
What are the key properties of (2S)-2-amino-N-(5-hydroxy-4-methylpentyl)-4-phenylbutanamide?
(2S)-2-amino-N-(5-hydroxy-4-methylpentyl)-4-phenylbutanamide has a molecular weight of 278.40 g/mol, XLogP of 1.47, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-(5-hydroxy-4-methylpentyl)-4-phenylbutanamide is sourced from PubChem (CID 106161296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).