4-[[5-oxo-5-(propan-2-ylamino)pentanoyl]amino]-4-phenylbutanoic acid

C18H26N2O4 — CID 119201158

IUPAC4-[[5-oxo-5-(propan-2-ylamino)pentanoyl]amino]-4-phenylbutanoic acid
SMILESCC(C)NC(=O)CCCC(=O)NC(CCC(=O)O)c1ccccc1
InChIInChI=1S/C18H26N2O4/c1-13(2)19-16(21)9-6-10-17(22)20-15(11-12-18(23)24)14-7-4-3-5-8-14/h3-5,7-8,13,15H,6,9-12H2,1-2H3,(H,19,21)(H,20,22)(H,23,24)
InChIKeyBKONVSNJYCUGBI-UHFFFAOYSA-N
MW334.42 g/mol
LogP2.40
Rot. Bonds10

About 4-[[5-oxo-5-(propan-2-ylamino)pentanoyl]amino]-4-phenylbutanoic acid

4-[[5-oxo-5-(propan-2-ylamino)pentanoyl]amino]-4-phenylbutanoic acid (PubChem CID 119201158) has the molecular formula C18H26N2O4 and a molecular weight of 334.42 g/mol. Its IUPAC name is 4-[[5-oxo-5-(propan-2-ylamino)pentanoyl]amino]-4-phenylbutanoic acid.

Molecular Properties

Compound Name4-[[5-oxo-5-(propan-2-ylamino)pentanoyl]amino]-4-phenylbutanoic acid
PubChem CID119201158
Molecular FormulaC18H26N2O4
Molecular Weight334.42 g/mol
Exact Mass334.19
IUPAC Name4-[[5-oxo-5-(propan-2-ylamino)pentanoyl]amino]-4-phenylbutanoic acid
SMILESCC(C)NC(=O)CCCC(=O)NC(CCC(=O)O)c1ccccc1
InChIInChI=1S/C18H26N2O4/c1-13(2)19-16(21)9-6-10-17(22)20-15(11-12-18(23)24)14-7-4-3-5-8-14/h3-5,7-8,13,15H,6,9-12H2,1-2H3,(H,19,21)(H,20,22)(H,23,24)
InChIKeyBKONVSNJYCUGBI-UHFFFAOYSA-N
XLogP2.40
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[5-(ethylamino)-5-oxopentanoyl]amino]-4-phenylbutanoic acid
CID 119201300
4-[(2-aminoacetyl)amino]-4-phenylbutanoic acid
CID 61161871
4-(3-ethoxypropanoylamino)-4-phenylbutanoic acid
CID 62589345
4-phenyl-4-[[(2S)-2-phenylpropanoyl]amino]butanoic acid
CID 120686337
(2R)-2-[[5-oxo-5-(propan-2-ylamino)pentanoyl]amino]-2-phenylacetic acid
CID 119367976
N-(1-phenylbutyl)-4-(propan-2-ylamino)butanamide
CID 60849585
4-(2-methylbutanoylamino)-4-phenylbutanoic acid
CID 60825193
4-[(2-ethoxyacetyl)amino]-4-phenylbutanoic acid
CID 60825345
4-[[2-[(2-acetamidoacetyl)amino]acetyl]amino]-4-phenylbutanoic acid
CID 119201409
3-(4-bromophenyl)-3-[[5-oxo-5-(propan-2-ylamino)pentanoyl]amino]propanoic acid
CID 119188757
4-[[2-methyl-3-(methylamino)propanoyl]amino]-4-phenylbutanoic acid
CID 79203169
4-[3-(4-fluorophenyl)propanoylamino]-4-phenylbutanoic acid
CID 119201110

Frequently Asked Questions

What is the IUPAC name of 4-[[5-oxo-5-(propan-2-ylamino)pentanoyl]amino]-4-phenylbutanoic acid?
The IUPAC name of 4-[[5-oxo-5-(propan-2-ylamino)pentanoyl]amino]-4-phenylbutanoic acid (CID 119201158) is 4-[[5-oxo-5-(propan-2-ylamino)pentanoyl]amino]-4-phenylbutanoic acid.
What is the SMILES notation for 4-[[5-oxo-5-(propan-2-ylamino)pentanoyl]amino]-4-phenylbutanoic acid?
The canonical SMILES for 4-[[5-oxo-5-(propan-2-ylamino)pentanoyl]amino]-4-phenylbutanoic acid is CC(C)NC(=O)CCCC(=O)NC(CCC(=O)O)c1ccccc1.
What is the InChIKey of 4-[[5-oxo-5-(propan-2-ylamino)pentanoyl]amino]-4-phenylbutanoic acid?
The InChIKey is BKONVSNJYCUGBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O4/c1-13(2)19-16(21)9-6-10-17(22)20-15(11-12-18(23)24)14-7-4-3-5-8-14/h3-5,7-8,13,15H,6,9-12H2,1-2H3,(H,19,21)(H,20,22)(H,23,24).
What are the key properties of 4-[[5-oxo-5-(propan-2-ylamino)pentanoyl]amino]-4-phenylbutanoic acid?
4-[[5-oxo-5-(propan-2-ylamino)pentanoyl]amino]-4-phenylbutanoic acid has a molecular weight of 334.42 g/mol, XLogP of 2.40, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-oxo-5-(propan-2-ylamino)pentanoyl]amino]-4-phenylbutanoic acid is sourced from PubChem (CID 119201158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).