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

C29H34N2O3 — CID 100598495

IUPAC(2S)-N-butyl-2-[(4-methylphenyl)methyl-(2-phenoxyacetyl)amino]-3-phenylpropanamide
SMILESCCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)COc1ccccc1
InChIInChI=1S/C29H34N2O3/c1-3-4-19-30-29(33)27(20-24-11-7-5-8-12-24)31(21-25-17-15-23(2)16-18-25)28(32)22-34-26-13-9-6-10-14-26/h5-18,27H,3-4,19-22H2,1-2H3,(H,30,33)/t27-/m0/s1
InChIKeyAIPFRWFOOHZGSA-MHZLTWQESA-N
MW458.60 g/mol
LogP4.93
Rot. Bonds12

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

(2S)-N-butyl-2-[(4-methylphenyl)methyl-(2-phenoxyacetyl)amino]-3-phenylpropanamide (PubChem CID 100598495) has the molecular formula C29H34N2O3 and a molecular weight of 458.60 g/mol. Its IUPAC name is (2S)-N-butyl-2-[(4-methylphenyl)methyl-(2-phenoxyacetyl)amino]-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-N-butyl-2-[(4-methylphenyl)methyl-(2-phenoxyacetyl)amino]-3-phenylpropanamide
PubChem CID100598495
Molecular FormulaC29H34N2O3
Molecular Weight458.60 g/mol
Exact Mass458.26
IUPAC Name(2S)-N-butyl-2-[(4-methylphenyl)methyl-(2-phenoxyacetyl)amino]-3-phenylpropanamide
SMILESCCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)COc1ccccc1
InChIInChI=1S/C29H34N2O3/c1-3-4-19-30-29(33)27(20-24-11-7-5-8-12-24)31(21-25-17-15-23(2)16-18-25)28(32)22-34-26-13-9-6-10-14-26/h5-18,27H,3-4,19-22H2,1-2H3,(H,30,33)/t27-/m0/s1
InChIKeyAIPFRWFOOHZGSA-MHZLTWQESA-N
XLogP4.93
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.60
LogP ≤ 54.93
H-Bond Donors ≤ 51
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-[(4-bromophenyl)methyl-[2-(4-methylphenoxy)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 100679995
N-butyl-2-[[2-(4-chlorophenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133153407
N-butyl-2-[(4-chlorophenyl)methyl-(2-phenoxyacetyl)amino]-3-phenylpropanamide
CID 133258700
N-butyl-2-[[2-(3-chlorophenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133258302
2-[benzyl-[2-(4-ethylphenoxy)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 133152644
2-[benzyl-[2-(3,5-dimethylphenoxy)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 133152620
N-butyl-2-[[2-(2-methylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133153406
(2R)-N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(4-methylphenoxy)acetyl]amino]-3-phenylpropanamide
CID 100697178
(2R)-2-[benzyl-[2-(4-methoxyphenoxy)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 100579080
N-butyl-2-[(2-chlorophenyl)methyl-[2-(4-methylphenoxy)acetyl]amino]-3-phenylpropanamide
CID 133258633
2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 133258230
2-[[2-(4-methoxyphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 132615977

Frequently Asked Questions

What is the IUPAC name of (2S)-N-butyl-2-[(4-methylphenyl)methyl-(2-phenoxyacetyl)amino]-3-phenylpropanamide?
The IUPAC name of (2S)-N-butyl-2-[(4-methylphenyl)methyl-(2-phenoxyacetyl)amino]-3-phenylpropanamide (CID 100598495) is (2S)-N-butyl-2-[(4-methylphenyl)methyl-(2-phenoxyacetyl)amino]-3-phenylpropanamide.
What is the SMILES notation for (2S)-N-butyl-2-[(4-methylphenyl)methyl-(2-phenoxyacetyl)amino]-3-phenylpropanamide?
The canonical SMILES for (2S)-N-butyl-2-[(4-methylphenyl)methyl-(2-phenoxyacetyl)amino]-3-phenylpropanamide is CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)COc1ccccc1.
What is the InChIKey of (2S)-N-butyl-2-[(4-methylphenyl)methyl-(2-phenoxyacetyl)amino]-3-phenylpropanamide?
The InChIKey is AIPFRWFOOHZGSA-MHZLTWQESA-N. The full InChI is InChI=1S/C29H34N2O3/c1-3-4-19-30-29(33)27(20-24-11-7-5-8-12-24)31(21-25-17-15-23(2)16-18-25)28(32)22-34-26-13-9-6-10-14-26/h5-18,27H,3-4,19-22H2,1-2H3,(H,30,33)/t27-/m0/s1.
What are the key properties of (2S)-N-butyl-2-[(4-methylphenyl)methyl-(2-phenoxyacetyl)amino]-3-phenylpropanamide?
(2S)-N-butyl-2-[(4-methylphenyl)methyl-(2-phenoxyacetyl)amino]-3-phenylpropanamide has a molecular weight of 458.60 g/mol, XLogP of 4.93, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-butyl-2-[(4-methylphenyl)methyl-(2-phenoxyacetyl)amino]-3-phenylpropanamide is sourced from PubChem (CID 100598495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).