5-acetyloxy-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid

C15H17NO7 — CID 70083852

IUPAC5-acetyloxy-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid
SMILESCC(=O)OCC(=O)C(CC(=O)O)NC(=O)OCc1ccccc1
InChIInChI=1S/C15H17NO7/c1-10(17)22-9-13(18)12(7-14(19)20)16-15(21)23-8-11-5-3-2-4-6-11/h2-6,12H,7-9H2,1H3,(H,16,21)(H,19,20)
InChIKeyYGHNIHBFWZKBCM-UHFFFAOYSA-N
MW323.30 g/mol
LogP0.89
Rot. Bonds8

About 5-acetyloxy-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid

5-acetyloxy-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid (PubChem CID 70083852) has the molecular formula C15H17NO7 and a molecular weight of 323.30 g/mol. Its IUPAC name is 5-acetyloxy-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid.

Molecular Properties

Compound Name5-acetyloxy-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid
PubChem CID70083852
Molecular FormulaC15H17NO7
Molecular Weight323.30 g/mol
Exact Mass323.10
IUPAC Name5-acetyloxy-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid
SMILESCC(=O)OCC(=O)C(CC(=O)O)NC(=O)OCc1ccccc1
InChIInChI=1S/C15H17NO7/c1-10(17)22-9-13(18)12(7-14(19)20)16-15(21)23-8-11-5-3-2-4-6-11/h2-6,12H,7-9H2,1H3,(H,16,21)(H,19,20)
InChIKeyYGHNIHBFWZKBCM-UHFFFAOYSA-N
XLogP0.89
TPSA119.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.30
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[(3S)-2-oxo-4-phenyl-3-(phenylmethoxycarbonylamino)butyl] acetate
CID 139854749
tert-butyl 5-acetyloxy-4-oxo-3-(phenylmethoxycarbonylamino)pentanoate
CID 67577178
5-acetyloxy-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid;7-thiatricyclo[4.3.0.02,8]nona-1(9),2(8),3,5-tetraene
CID 70087109
tert-butyl 5-acetyloxy-4-oxo-3-(phenylmethoxycarbonylamino)pentanoate;naphthalene
CID 67577177
5-[methyl-(2-phenylacetyl)amino]oxy-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid
CID 54012511
3-acetamido-5-acetyloxy-4-oxopentanoic acid;naphthalene
CID 70085689
5-(3-anilino-3-phenylpropanoyl)oxy-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid
CID 54381028
5-acetyloxy-3-(methoxycarbonylamino)-4-oxopentanoic acid
CID 70084468
(3S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 10903400
4-oxo-5-(2-phenylethylamino)-3-(phenylmethoxycarbonylamino)pentanoic acid
CID 141007109
4-(2-methylpropoxy)-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid;hydrate
CID 138472794
(3S)-4-[[(1R)-1-carboxyethyl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 70372183

Frequently Asked Questions

What is the IUPAC name of 5-acetyloxy-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid?
The IUPAC name of 5-acetyloxy-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid (CID 70083852) is 5-acetyloxy-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid.
What is the SMILES notation for 5-acetyloxy-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid?
The canonical SMILES for 5-acetyloxy-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid is CC(=O)OCC(=O)C(CC(=O)O)NC(=O)OCc1ccccc1.
What is the InChIKey of 5-acetyloxy-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid?
The InChIKey is YGHNIHBFWZKBCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO7/c1-10(17)22-9-13(18)12(7-14(19)20)16-15(21)23-8-11-5-3-2-4-6-11/h2-6,12H,7-9H2,1H3,(H,16,21)(H,19,20).
What are the key properties of 5-acetyloxy-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid?
5-acetyloxy-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid has a molecular weight of 323.30 g/mol, XLogP of 0.89, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyloxy-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid is sourced from PubChem (CID 70083852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).