4-[[2-[(4-butoxybenzoyl)amino]-3-phenylpropanoyl]amino]butanoic acid

C24H30N2O5 — CID 3075205

IUPAC4-[[2-[(4-butoxybenzoyl)amino]-3-phenylpropanoyl]amino]butanoic acid
SMILESCCCCOc1ccc(C(=O)NC(Cc2ccccc2)C(=O)NCCCC(=O)O)cc1
InChIInChI=1S/C24H30N2O5/c1-2-3-16-31-20-13-11-19(12-14-20)23(29)26-21(17-18-8-5-4-6-9-18)24(30)25-15-7-10-22(27)28/h4-6,8-9,11-14,21H,2-3,7,10,15-17H2,1H3,(H,25,30)(H,26,29)(H,27,28)
InChIKeyIZBGNACBQJWBBQ-UHFFFAOYSA-N
MW426.51 g/mol
LogP3.19
Rot. Bonds13

About 4-[[2-[(4-butoxybenzoyl)amino]-3-phenylpropanoyl]amino]butanoic acid

4-[[2-[(4-butoxybenzoyl)amino]-3-phenylpropanoyl]amino]butanoic acid (PubChem CID 3075205) has the molecular formula C24H30N2O5 and a molecular weight of 426.51 g/mol. Its IUPAC name is 4-[[2-[(4-butoxybenzoyl)amino]-3-phenylpropanoyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[2-[(4-butoxybenzoyl)amino]-3-phenylpropanoyl]amino]butanoic acid
PubChem CID3075205
Molecular FormulaC24H30N2O5
Molecular Weight426.51 g/mol
Exact Mass426.22
IUPAC Name4-[[2-[(4-butoxybenzoyl)amino]-3-phenylpropanoyl]amino]butanoic acid
SMILESCCCCOc1ccc(C(=O)NC(Cc2ccccc2)C(=O)NCCCC(=O)O)cc1
InChIInChI=1S/C24H30N2O5/c1-2-3-16-31-20-13-11-19(12-14-20)23(29)26-21(17-18-8-5-4-6-9-18)24(30)25-15-7-10-22(27)28/h4-6,8-9,11-14,21H,2-3,7,10,15-17H2,1H3,(H,25,30)(H,26,29)(H,27,28)
InChIKeyIZBGNACBQJWBBQ-UHFFFAOYSA-N
XLogP3.19
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.51
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[1-oxo-1-(2-phenoxyethylamino)-3-phenylpropan-2-yl]benzamide
CID 3880826
N-[1-[2-(4-fluorophenoxy)ethylamino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 55597798
N-[1-[2-(4-chlorophenoxy)ethylamino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 4001085
4-cyano-N-[1-oxo-3-phenyl-1-(propylamino)propan-2-yl]benzamide
CID 101492596
4-[[1-[[3-[4-(1,3-dihydroperoxypropan-2-yloxy)phenyl]-1-oxo-1-(pentylamino)propan-2-yl]amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-4-oxobutanoic acid
CID 22951662
4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butanoic acid
CID 3819814
4-butoxy-N-[(2R)-1-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 93101472
(2S)-2-[[(1S)-1-carboxybutyl]carbamoylamino]-6-[[(2S)-2-[[(2S)-4-carboxy-2-[(4-iodobenzoyl)amino]butanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid
CID 165002399
(2R)-2-[(4-ethoxybenzoyl)amino]-3-phenylpropanoate
CID 6947599
N-[(2S)-1-(hydroxyamino)-1-oxo-3-[4-(2-phenylethoxy)phenyl]propan-2-yl]-4-methylbenzamide
CID 71452975
N-[(2R)-1-(4-ethoxyanilino)-1-oxo-3-phenylpropan-2-yl]benzamide
CID 40631438
N-[1-[3-[(2-benzamido-3-phenylpropanoyl)amino]butylamino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 123444182

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(4-butoxybenzoyl)amino]-3-phenylpropanoyl]amino]butanoic acid?
The IUPAC name of 4-[[2-[(4-butoxybenzoyl)amino]-3-phenylpropanoyl]amino]butanoic acid (CID 3075205) is 4-[[2-[(4-butoxybenzoyl)amino]-3-phenylpropanoyl]amino]butanoic acid.
What is the SMILES notation for 4-[[2-[(4-butoxybenzoyl)amino]-3-phenylpropanoyl]amino]butanoic acid?
The canonical SMILES for 4-[[2-[(4-butoxybenzoyl)amino]-3-phenylpropanoyl]amino]butanoic acid is CCCCOc1ccc(C(=O)NC(Cc2ccccc2)C(=O)NCCCC(=O)O)cc1.
What is the InChIKey of 4-[[2-[(4-butoxybenzoyl)amino]-3-phenylpropanoyl]amino]butanoic acid?
The InChIKey is IZBGNACBQJWBBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O5/c1-2-3-16-31-20-13-11-19(12-14-20)23(29)26-21(17-18-8-5-4-6-9-18)24(30)25-15-7-10-22(27)28/h4-6,8-9,11-14,21H,2-3,7,10,15-17H2,1H3,(H,25,30)(H,26,29)(H,27,28).
What are the key properties of 4-[[2-[(4-butoxybenzoyl)amino]-3-phenylpropanoyl]amino]butanoic acid?
4-[[2-[(4-butoxybenzoyl)amino]-3-phenylpropanoyl]amino]butanoic acid has a molecular weight of 426.51 g/mol, XLogP of 3.19, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(4-butoxybenzoyl)amino]-3-phenylpropanoyl]amino]butanoic acid is sourced from PubChem (CID 3075205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).