(2S)-N-butyl-2-[(4-methylphenyl)methyl-propanoylamino]-3-phenylpropanamide

C24H32N2O2 — CID 100606085

IUPAC(2S)-N-butyl-2-[(4-methylphenyl)methyl-propanoylamino]-3-phenylpropanamide
SMILESCCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CC
InChIInChI=1S/C24H32N2O2/c1-4-6-16-25-24(28)22(17-20-10-8-7-9-11-20)26(23(27)5-2)18-21-14-12-19(3)13-15-21/h7-15,22H,4-6,16-18H2,1-3H3,(H,25,28)/t22-/m0/s1
InChIKeyKMPZYDSFTAWTBE-QFIPXVFZSA-N
MW380.53 g/mol
LogP4.26
Rot. Bonds10

About (2S)-N-butyl-2-[(4-methylphenyl)methyl-propanoylamino]-3-phenylpropanamide

(2S)-N-butyl-2-[(4-methylphenyl)methyl-propanoylamino]-3-phenylpropanamide (PubChem CID 100606085) has the molecular formula C24H32N2O2 and a molecular weight of 380.53 g/mol. Its IUPAC name is (2S)-N-butyl-2-[(4-methylphenyl)methyl-propanoylamino]-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-N-butyl-2-[(4-methylphenyl)methyl-propanoylamino]-3-phenylpropanamide
PubChem CID100606085
Molecular FormulaC24H32N2O2
Molecular Weight380.53 g/mol
Exact Mass380.25
IUPAC Name(2S)-N-butyl-2-[(4-methylphenyl)methyl-propanoylamino]-3-phenylpropanamide
SMILESCCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CC
InChIInChI=1S/C24H32N2O2/c1-4-6-16-25-24(28)22(17-20-10-8-7-9-11-20)26(23(27)5-2)18-21-14-12-19(3)13-15-21/h7-15,22H,4-6,16-18H2,1-3H3,(H,25,28)/t22-/m0/s1
InChIKeyKMPZYDSFTAWTBE-QFIPXVFZSA-N
XLogP4.26
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.53
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-2-[(4-methylphenyl)methyl-(2-phenylacetyl)amino]-3-phenylpropanamide
CID 133153411
(2R)-N-butyl-2-[(4-methylphenyl)methyl-[3-(4-methylphenyl)propanoyl]amino]-3-phenylpropanamide
CID 100603460
(2R)-N-butyl-2-[(3-methylphenyl)methyl-propanoylamino]-3-phenylpropanamide
CID 100598179
(2S)-N-butyl-2-[(4-methylphenyl)methyl-(2-phenoxyacetyl)amino]-3-phenylpropanamide
CID 100598495
(2S)-N-butyl-2-[[2-(4-chlorophenyl)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 100603449
N-butyl-2-[3-(4-ethylphenyl)propanoyl-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133258264
(2S)-2-[3-benzylsulfanylpropanoyl-[(4-methylphenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 100604448
(2R)-N-butyl-2-[(4-methylphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-3-phenylpropanamide
CID 100598984
2-[[2-(4-methylphenyl)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 132611969
N-butyl-2-[[2-(2-methylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133153406
(2R)-N-butyl-2-[[2-(3,4-dichlorophenyl)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 100606220
2-[(4-methoxyphenyl)methyl-propanoylamino]-N-pentyl-3-phenylpropanamide
CID 133240945

Frequently Asked Questions

What is the IUPAC name of (2S)-N-butyl-2-[(4-methylphenyl)methyl-propanoylamino]-3-phenylpropanamide?
The IUPAC name of (2S)-N-butyl-2-[(4-methylphenyl)methyl-propanoylamino]-3-phenylpropanamide (CID 100606085) is (2S)-N-butyl-2-[(4-methylphenyl)methyl-propanoylamino]-3-phenylpropanamide.
What is the SMILES notation for (2S)-N-butyl-2-[(4-methylphenyl)methyl-propanoylamino]-3-phenylpropanamide?
The canonical SMILES for (2S)-N-butyl-2-[(4-methylphenyl)methyl-propanoylamino]-3-phenylpropanamide is CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CC.
What is the InChIKey of (2S)-N-butyl-2-[(4-methylphenyl)methyl-propanoylamino]-3-phenylpropanamide?
The InChIKey is KMPZYDSFTAWTBE-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H32N2O2/c1-4-6-16-25-24(28)22(17-20-10-8-7-9-11-20)26(23(27)5-2)18-21-14-12-19(3)13-15-21/h7-15,22H,4-6,16-18H2,1-3H3,(H,25,28)/t22-/m0/s1.
What are the key properties of (2S)-N-butyl-2-[(4-methylphenyl)methyl-propanoylamino]-3-phenylpropanamide?
(2S)-N-butyl-2-[(4-methylphenyl)methyl-propanoylamino]-3-phenylpropanamide has a molecular weight of 380.53 g/mol, XLogP of 4.26, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-butyl-2-[(4-methylphenyl)methyl-propanoylamino]-3-phenylpropanamide is sourced from PubChem (CID 100606085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).