(3S)-2-amino-3-hydroxy-N-(4-octylphenyl)butanamide

C18H30N2O2 — CID 70668692

IUPAC(3S)-2-amino-3-hydroxy-N-(4-octylphenyl)butanamide
SMILESCCCCCCCCc1ccc(NC(=O)C(N)[C@H](C)O)cc1
InChIInChI=1S/C18H30N2O2/c1-3-4-5-6-7-8-9-15-10-12-16(13-11-15)20-18(22)17(19)14(2)21/h10-14,17,21H,3-9,19H2,1-2H3,(H,20,22)/t14-,17?/m0/s1
InChIKeyAFINAILKDBCXMX-MBIQTGHCSA-N
MW306.45 g/mol
LogP3.24
Rot. Bonds10

About (3S)-2-amino-3-hydroxy-N-(4-octylphenyl)butanamide

(3S)-2-amino-3-hydroxy-N-(4-octylphenyl)butanamide (PubChem CID 70668692) has the molecular formula C18H30N2O2 and a molecular weight of 306.45 g/mol. Its IUPAC name is (3S)-2-amino-3-hydroxy-N-(4-octylphenyl)butanamide.

Molecular Properties

Compound Name(3S)-2-amino-3-hydroxy-N-(4-octylphenyl)butanamide
PubChem CID70668692
Molecular FormulaC18H30N2O2
Molecular Weight306.45 g/mol
Exact Mass306.23
IUPAC Name(3S)-2-amino-3-hydroxy-N-(4-octylphenyl)butanamide
SMILESCCCCCCCCc1ccc(NC(=O)C(N)[C@H](C)O)cc1
InChIInChI=1S/C18H30N2O2/c1-3-4-5-6-7-8-9-15-10-12-16(13-11-15)20-18(22)17(19)14(2)21/h10-14,17,21H,3-9,19H2,1-2H3,(H,20,22)/t14-,17?/m0/s1
InChIKeyAFINAILKDBCXMX-MBIQTGHCSA-N
XLogP3.24
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.45
LogP ≤ 53.24
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

(2S,3S)-2-amino-3-hydroxy-N-(4-octylphenyl)butanamide
CID 45483299
(2R)-2-amino-N-(4-butylphenyl)-3-methylbutanamide
CID 79011565
3-amino-2-methyl-N-(4-pentylphenyl)propanamide
CID 62670377
(2R)-2-amino-4-hydroxy-N-(4-octylphenyl)butanamide
CID 45254608
2-amino-4-hydroxy-N-(4-octylphenyl)butanamide
CID 45483181
2-amino-3-methyl-N-(4-propylphenyl)butanamide
CID 43378687
2-amino-N-(4-butylphenyl)pentanamide
CID 43650280
N'-(4-dodecylphenyl)oxamide
CID 118096540
2-amino-N-(4-propylphenyl)propanamide
CID 43378686
(2S,3S)-2-amino-3-hydroxy-N-[(3-octylphenyl)methyl]butanamide
CID 45255821
(2S)-N-(4-butylphenyl)-2-(methylamino)propanamide
CID 94434276
N-(4-heptylphenyl)heptanamide
CID 101077737

Frequently Asked Questions

What is the IUPAC name of (3S)-2-amino-3-hydroxy-N-(4-octylphenyl)butanamide?
The IUPAC name of (3S)-2-amino-3-hydroxy-N-(4-octylphenyl)butanamide (CID 70668692) is (3S)-2-amino-3-hydroxy-N-(4-octylphenyl)butanamide.
What is the SMILES notation for (3S)-2-amino-3-hydroxy-N-(4-octylphenyl)butanamide?
The canonical SMILES for (3S)-2-amino-3-hydroxy-N-(4-octylphenyl)butanamide is CCCCCCCCc1ccc(NC(=O)C(N)[C@H](C)O)cc1.
What is the InChIKey of (3S)-2-amino-3-hydroxy-N-(4-octylphenyl)butanamide?
The InChIKey is AFINAILKDBCXMX-MBIQTGHCSA-N. The full InChI is InChI=1S/C18H30N2O2/c1-3-4-5-6-7-8-9-15-10-12-16(13-11-15)20-18(22)17(19)14(2)21/h10-14,17,21H,3-9,19H2,1-2H3,(H,20,22)/t14-,17?/m0/s1.
What are the key properties of (3S)-2-amino-3-hydroxy-N-(4-octylphenyl)butanamide?
(3S)-2-amino-3-hydroxy-N-(4-octylphenyl)butanamide has a molecular weight of 306.45 g/mol, XLogP of 3.24, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-amino-3-hydroxy-N-(4-octylphenyl)butanamide is sourced from PubChem (CID 70668692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).