(3R)-3-methyl-3-(octanoylamino)-4-oxo-4-(2-phenylethylamino)butanoic acid

C21H32N2O4 — CID 162388155

IUPAC(3R)-3-methyl-3-(octanoylamino)-4-oxo-4-(2-phenylethylamino)butanoic acid
SMILESCCCCCCCC(=O)N[C@](C)(CC(=O)O)C(=O)NCCc1ccccc1
InChIInChI=1S/C21H32N2O4/c1-3-4-5-6-10-13-18(24)23-21(2,16-19(25)26)20(27)22-15-14-17-11-8-7-9-12-17/h7-9,11-12H,3-6,10,13-16H2,1-2H3,(H,22,27)(H,23,24)(H,25,26)/t21-/m1/s1
InChIKeyDPHFQTFUMKNFNO-OAQYLSRUSA-N
MW376.50 g/mol
LogP3.06
Rot. Bonds13

About (3R)-3-methyl-3-(octanoylamino)-4-oxo-4-(2-phenylethylamino)butanoic acid

(3R)-3-methyl-3-(octanoylamino)-4-oxo-4-(2-phenylethylamino)butanoic acid (PubChem CID 162388155) has the molecular formula C21H32N2O4 and a molecular weight of 376.50 g/mol. Its IUPAC name is (3R)-3-methyl-3-(octanoylamino)-4-oxo-4-(2-phenylethylamino)butanoic acid.

Molecular Properties

Compound Name(3R)-3-methyl-3-(octanoylamino)-4-oxo-4-(2-phenylethylamino)butanoic acid
PubChem CID162388155
Molecular FormulaC21H32N2O4
Molecular Weight376.50 g/mol
Exact Mass376.24
IUPAC Name(3R)-3-methyl-3-(octanoylamino)-4-oxo-4-(2-phenylethylamino)butanoic acid
SMILESCCCCCCCC(=O)N[C@](C)(CC(=O)O)C(=O)NCCc1ccccc1
InChIInChI=1S/C21H32N2O4/c1-3-4-5-6-10-13-18(24)23-21(2,16-19(25)26)20(27)22-15-14-17-11-8-7-9-12-17/h7-9,11-12H,3-6,10,13-16H2,1-2H3,(H,22,27)(H,23,24)(H,25,26)/t21-/m1/s1
InChIKeyDPHFQTFUMKNFNO-OAQYLSRUSA-N
XLogP3.06
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 53.06
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

2-(decanoylamino)-2-methyl-N-(2-pyridin-2-ylethyl)butanediamide
CID 170222080
N-(4-phenylbutyl)hexanamide
CID 4985988
N-(2-phenylethylcarbamothioyl)heptanamide
CID 54789032
(9Z,12Z)-N-(2-phenylethyl)octadeca-9,12-dienamide
CID 162516977
4-phenyl-N-(2-phenylethyl)butanamide;propane
CID 143447835
N-[1-oxo-3-phenyl-1-(2-phenylethylamino)propan-2-yl]heptanamide
CID 42701600
6-chloro-N-(2-phenylethyl)hexanamide
CID 154710700
N-[3-methyl-1-oxo-1-(2-phenylethylamino)pentan-2-yl]octanamide
CID 42703705
N-benzylundecanamide
CID 5078198
N-[4-[2-(4-hydroxyphenyl)ethylamino]-4-oxobutyl]docosanamide
CID 59789165
3-(pentylamino)-N-(2-phenylethyl)propanamide
CID 109024121
pentadecanoic acid;3-phenylpropylbenzene
CID 158688900

Frequently Asked Questions

What is the IUPAC name of (3R)-3-methyl-3-(octanoylamino)-4-oxo-4-(2-phenylethylamino)butanoic acid?
The IUPAC name of (3R)-3-methyl-3-(octanoylamino)-4-oxo-4-(2-phenylethylamino)butanoic acid (CID 162388155) is (3R)-3-methyl-3-(octanoylamino)-4-oxo-4-(2-phenylethylamino)butanoic acid.
What is the SMILES notation for (3R)-3-methyl-3-(octanoylamino)-4-oxo-4-(2-phenylethylamino)butanoic acid?
The canonical SMILES for (3R)-3-methyl-3-(octanoylamino)-4-oxo-4-(2-phenylethylamino)butanoic acid is CCCCCCCC(=O)N[C@](C)(CC(=O)O)C(=O)NCCc1ccccc1.
What is the InChIKey of (3R)-3-methyl-3-(octanoylamino)-4-oxo-4-(2-phenylethylamino)butanoic acid?
The InChIKey is DPHFQTFUMKNFNO-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H32N2O4/c1-3-4-5-6-10-13-18(24)23-21(2,16-19(25)26)20(27)22-15-14-17-11-8-7-9-12-17/h7-9,11-12H,3-6,10,13-16H2,1-2H3,(H,22,27)(H,23,24)(H,25,26)/t21-/m1/s1.
What are the key properties of (3R)-3-methyl-3-(octanoylamino)-4-oxo-4-(2-phenylethylamino)butanoic acid?
(3R)-3-methyl-3-(octanoylamino)-4-oxo-4-(2-phenylethylamino)butanoic acid has a molecular weight of 376.50 g/mol, XLogP of 3.06, 13 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-methyl-3-(octanoylamino)-4-oxo-4-(2-phenylethylamino)butanoic acid is sourced from PubChem (CID 162388155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).