(2S)-2-(octanoylamino)-N-(2-phenylethyl)butanediamide

C20H31N3O3 — CID 162387333

IUPAC(2S)-2-(octanoylamino)-N-(2-phenylethyl)butanediamide
SMILESCCCCCCCC(=O)N[C@@H](CC(N)=O)C(=O)NCCc1ccccc1
InChIInChI=1S/C20H31N3O3/c1-2-3-4-5-9-12-19(25)23-17(15-18(21)24)20(26)22-14-13-16-10-7-6-8-11-16/h6-8,10-11,17H,2-5,9,12-15H2,1H3,(H2,21,24)(H,22,26)(H,23,25)/t17-/m0/s1
InChIKeyROPCSMOGTBGXGB-KRWDZBQOSA-N
MW361.49 g/mol
LogP2.07
Rot. Bonds13

About (2S)-2-(octanoylamino)-N-(2-phenylethyl)butanediamide

(2S)-2-(octanoylamino)-N-(2-phenylethyl)butanediamide (PubChem CID 162387333) has the molecular formula C20H31N3O3 and a molecular weight of 361.49 g/mol. Its IUPAC name is (2S)-2-(octanoylamino)-N-(2-phenylethyl)butanediamide.

Molecular Properties

Compound Name(2S)-2-(octanoylamino)-N-(2-phenylethyl)butanediamide
PubChem CID162387333
Molecular FormulaC20H31N3O3
Molecular Weight361.49 g/mol
Exact Mass361.24
IUPAC Name(2S)-2-(octanoylamino)-N-(2-phenylethyl)butanediamide
SMILESCCCCCCCC(=O)N[C@@H](CC(N)=O)C(=O)NCCc1ccccc1
InChIInChI=1S/C20H31N3O3/c1-2-3-4-5-9-12-19(25)23-17(15-18(21)24)20(26)22-14-13-16-10-7-6-8-11-16/h6-8,10-11,17H,2-5,9,12-15H2,1H3,(H2,21,24)(H,22,26)(H,23,25)/t17-/m0/s1
InChIKeyROPCSMOGTBGXGB-KRWDZBQOSA-N
XLogP2.07
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 52.07
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

(2R)-2-(octanoylamino)-N-(2-pyridin-3-ylethyl)butanediamide
CID 162387502
N-[1-oxo-3-phenyl-1-(2-phenylethylamino)propan-2-yl]heptanamide
CID 42701600
(2R)-N-[2-(4-methoxyphenyl)ethyl]-2-(octanoylamino)butanediamide
CID 162387401
2-(hexanoylamino)-4-methyl-N-(2-phenylethyl)pentanamide
CID 70967784
4-[[4-amino-2-(dodecanoylamino)-4-oxobutanoyl]amino]butanoic acid
CID 174194142
(2R)-2-(4-cycloheptylbutanoylamino)-N-(2-phenylethyl)butanediamide
CID 162387399
benzyl (3S)-3-(hexadecanoylamino)-4-oxo-4-(tetradecylamino)butanoate
CID 148549333
N-[(2S)-1-(dodecylamino)-1-oxo-3-phenylpropan-2-yl]dodecanamide
CID 12049932
2-(heptanoylamino)-4-phenylbutanoic acid
CID 114916720
(2R)-N'-hydroxy-N-[2-(4-hydroxyphenyl)ethyl]-2-(octanoylamino)butanediamide
CID 162387272
N-[3-methyl-1-oxo-1-(2-phenylethylamino)pentan-2-yl]octanamide
CID 42703705
N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]octadecanamide
CID 54545084

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(octanoylamino)-N-(2-phenylethyl)butanediamide?
The IUPAC name of (2S)-2-(octanoylamino)-N-(2-phenylethyl)butanediamide (CID 162387333) is (2S)-2-(octanoylamino)-N-(2-phenylethyl)butanediamide.
What is the SMILES notation for (2S)-2-(octanoylamino)-N-(2-phenylethyl)butanediamide?
The canonical SMILES for (2S)-2-(octanoylamino)-N-(2-phenylethyl)butanediamide is CCCCCCCC(=O)N[C@@H](CC(N)=O)C(=O)NCCc1ccccc1.
What is the InChIKey of (2S)-2-(octanoylamino)-N-(2-phenylethyl)butanediamide?
The InChIKey is ROPCSMOGTBGXGB-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H31N3O3/c1-2-3-4-5-9-12-19(25)23-17(15-18(21)24)20(26)22-14-13-16-10-7-6-8-11-16/h6-8,10-11,17H,2-5,9,12-15H2,1H3,(H2,21,24)(H,22,26)(H,23,25)/t17-/m0/s1.
What are the key properties of (2S)-2-(octanoylamino)-N-(2-phenylethyl)butanediamide?
(2S)-2-(octanoylamino)-N-(2-phenylethyl)butanediamide has a molecular weight of 361.49 g/mol, XLogP of 2.07, 13 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(octanoylamino)-N-(2-phenylethyl)butanediamide is sourced from PubChem (CID 162387333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).