(2S)-2-[benzyl(4-phenoxybutanoyl)amino]-N-propylbutanamide

C24H32N2O3 — CID 100540964

IUPAC(2S)-2-[benzyl(4-phenoxybutanoyl)amino]-N-propylbutanamide
SMILESCCCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CCCOc1ccccc1
InChIInChI=1S/C24H32N2O3/c1-3-17-25-24(28)22(4-2)26(19-20-12-7-5-8-13-20)23(27)16-11-18-29-21-14-9-6-10-15-21/h5-10,12-15,22H,3-4,11,16-19H2,1-2H3,(H,25,28)/t22-/m0/s1
InChIKeyVMNYAQIQJUFNDJ-QFIPXVFZSA-N
MW396.53 g/mol
LogP4.18
Rot. Bonds12

About (2S)-2-[benzyl(4-phenoxybutanoyl)amino]-N-propylbutanamide

(2S)-2-[benzyl(4-phenoxybutanoyl)amino]-N-propylbutanamide (PubChem CID 100540964) has the molecular formula C24H32N2O3 and a molecular weight of 396.53 g/mol. Its IUPAC name is (2S)-2-[benzyl(4-phenoxybutanoyl)amino]-N-propylbutanamide.

Molecular Properties

Compound Name(2S)-2-[benzyl(4-phenoxybutanoyl)amino]-N-propylbutanamide
PubChem CID100540964
Molecular FormulaC24H32N2O3
Molecular Weight396.53 g/mol
Exact Mass396.24
IUPAC Name(2S)-2-[benzyl(4-phenoxybutanoyl)amino]-N-propylbutanamide
SMILESCCCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CCCOc1ccccc1
InChIInChI=1S/C24H32N2O3/c1-3-17-25-24(28)22(4-2)26(19-20-12-7-5-8-13-20)23(27)16-11-18-29-21-14-9-6-10-15-21/h5-10,12-15,22H,3-4,11,16-19H2,1-2H3,(H,25,28)/t22-/m0/s1
InChIKeyVMNYAQIQJUFNDJ-QFIPXVFZSA-N
XLogP4.18
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.53
LogP ≤ 54.18
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-chlorophenyl)methyl-(4-phenoxybutanoyl)amino]-N-propylbutanamide
CID 100575126
2-[benzyl-[4-(4-chlorophenoxy)butanoyl]amino]-N-propylbutanamide
CID 132669168
(2R)-2-[4-(4-methylphenoxy)butanoyl-[(4-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100561486
(2S)-2-[benzyl-(2-phenoxyacetyl)amino]-N-propylbutanamide
CID 100536498
N-benzyl-4-(4-methylphenoxy)-N-[1-oxo-3-phenyl-1-(propylamino)propan-2-yl]butanamide
CID 132615740
N-benzyl-4-(4-methoxyphenoxy)-N-[1-oxo-3-phenyl-1-(propylamino)propan-2-yl]butanamide
CID 132617832
N-[(2-methylphenyl)methyl]-N-[1-oxo-3-phenyl-1-(propylamino)propan-2-yl]-4-phenoxybutanamide
CID 132615734
(2S)-2-[4-(4-methoxyphenoxy)butanoyl-[(4-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100561539
(2S)-2-[4-(4-chlorophenoxy)butanoyl-[(4-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100561518
N-[(3-bromophenyl)methyl]-N-[1-oxo-3-phenyl-1-(propylamino)propan-2-yl]-4-phenoxybutanamide
CID 132624769
2-[4-(4-chlorophenoxy)butanoyl-[(2-chlorophenyl)methyl]amino]-N-propylbutanamide
CID 132676618
(2R)-2-[4-(4-chlorophenoxy)butanoyl-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide
CID 100581522

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[benzyl(4-phenoxybutanoyl)amino]-N-propylbutanamide?
The IUPAC name of (2S)-2-[benzyl(4-phenoxybutanoyl)amino]-N-propylbutanamide (CID 100540964) is (2S)-2-[benzyl(4-phenoxybutanoyl)amino]-N-propylbutanamide.
What is the SMILES notation for (2S)-2-[benzyl(4-phenoxybutanoyl)amino]-N-propylbutanamide?
The canonical SMILES for (2S)-2-[benzyl(4-phenoxybutanoyl)amino]-N-propylbutanamide is CCCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CCCOc1ccccc1.
What is the InChIKey of (2S)-2-[benzyl(4-phenoxybutanoyl)amino]-N-propylbutanamide?
The InChIKey is VMNYAQIQJUFNDJ-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H32N2O3/c1-3-17-25-24(28)22(4-2)26(19-20-12-7-5-8-13-20)23(27)16-11-18-29-21-14-9-6-10-15-21/h5-10,12-15,22H,3-4,11,16-19H2,1-2H3,(H,25,28)/t22-/m0/s1.
What are the key properties of (2S)-2-[benzyl(4-phenoxybutanoyl)amino]-N-propylbutanamide?
(2S)-2-[benzyl(4-phenoxybutanoyl)amino]-N-propylbutanamide has a molecular weight of 396.53 g/mol, XLogP of 4.18, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[benzyl(4-phenoxybutanoyl)amino]-N-propylbutanamide is sourced from PubChem (CID 100540964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).