5-(3-anilino-3-phenylpropanoyl)oxy-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid

C28H28N2O7 — CID 54381028

IUPAC5-(3-anilino-3-phenylpropanoyl)oxy-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid
SMILESO=C(O)CC(NC(=O)OCc1ccccc1)C(=O)COC(=O)CC(Nc1ccccc1)c1ccccc1
InChIInChI=1S/C28H28N2O7/c31-25(24(16-26(32)33)30-28(35)37-18-20-10-4-1-5-11-20)19-36-27(34)17-23(21-12-6-2-7-13-21)29-22-14-8-3-9-15-22/h1-15,23-24,29H,16-19H2,(H,30,35)(H,32,33)
InChIKeyUZWYPHMZTHYELM-UHFFFAOYSA-N
MW504.54 g/mol
LogP4.11
Rot. Bonds13

About 5-(3-anilino-3-phenylpropanoyl)oxy-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid

5-(3-anilino-3-phenylpropanoyl)oxy-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid (PubChem CID 54381028) has the molecular formula C28H28N2O7 and a molecular weight of 504.54 g/mol. Its IUPAC name is 5-(3-anilino-3-phenylpropanoyl)oxy-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid.

Molecular Properties

Compound Name5-(3-anilino-3-phenylpropanoyl)oxy-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid
PubChem CID54381028
Molecular FormulaC28H28N2O7
Molecular Weight504.54 g/mol
Exact Mass504.19
IUPAC Name5-(3-anilino-3-phenylpropanoyl)oxy-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid
SMILESO=C(O)CC(NC(=O)OCc1ccccc1)C(=O)COC(=O)CC(Nc1ccccc1)c1ccccc1
InChIInChI=1S/C28H28N2O7/c31-25(24(16-26(32)33)30-28(35)37-18-20-10-4-1-5-11-20)19-36-27(34)17-23(21-12-6-2-7-13-21)29-22-14-8-3-9-15-22/h1-15,23-24,29H,16-19H2,(H,30,35)(H,32,33)
InChIKeyUZWYPHMZTHYELM-UHFFFAOYSA-N
XLogP4.11
TPSA131.03 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.54
LogP ≤ 54.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

5-acetyloxy-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid
CID 70083852
4-oxo-3-(phenylmethoxycarbonylamino)-5-(3-phenyl-3-pyrrolidin-2-ylpropanoyl)oxypentanoic acid
CID 139906227
(3S)-4-anilino-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 10854772
methyl (3R)-3-phenyl-3-(phenylmethoxycarbonylamino)propanoate
CID 11833969
5-[2-(5-cyanonaphthalen-1-yl)acetyl]oxy-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid
CID 54217667
O-benzyl 3-anilino-3-phenylpropanethioate
CID 132838208
benzyl N-[(1R)-2-amino-1-phenylethyl]carbamate
CID 11011061
benzyl N-[(1S)-2-amino-1-phenylethyl]carbamate
CID 44607655
tert-butyl 5-acetyloxy-4-oxo-3-(phenylmethoxycarbonylamino)pentanoate
CID 67577178
5-[methyl-(2-phenylacetyl)amino]oxy-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid
CID 54012511
4-oxo-5-(2-phenylethylamino)-3-(phenylmethoxycarbonylamino)pentanoic acid
CID 141007109
benzyl N-(4-chloro-3-oxo-1-phenylbutyl)carbamate;1,3-dichloropropan-2-one
CID 157156097

Frequently Asked Questions

What is the IUPAC name of 5-(3-anilino-3-phenylpropanoyl)oxy-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid?
The IUPAC name of 5-(3-anilino-3-phenylpropanoyl)oxy-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid (CID 54381028) is 5-(3-anilino-3-phenylpropanoyl)oxy-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid.
What is the SMILES notation for 5-(3-anilino-3-phenylpropanoyl)oxy-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid?
The canonical SMILES for 5-(3-anilino-3-phenylpropanoyl)oxy-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid is O=C(O)CC(NC(=O)OCc1ccccc1)C(=O)COC(=O)CC(Nc1ccccc1)c1ccccc1.
What is the InChIKey of 5-(3-anilino-3-phenylpropanoyl)oxy-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid?
The InChIKey is UZWYPHMZTHYELM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O7/c31-25(24(16-26(32)33)30-28(35)37-18-20-10-4-1-5-11-20)19-36-27(34)17-23(21-12-6-2-7-13-21)29-22-14-8-3-9-15-22/h1-15,23-24,29H,16-19H2,(H,30,35)(H,32,33).
What are the key properties of 5-(3-anilino-3-phenylpropanoyl)oxy-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid?
5-(3-anilino-3-phenylpropanoyl)oxy-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid has a molecular weight of 504.54 g/mol, XLogP of 4.11, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-anilino-3-phenylpropanoyl)oxy-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid is sourced from PubChem (CID 54381028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).