4-(acetyloxymethoxycarbonylamino)-2-(4-chlorophenyl)butanoic acid

C14H16ClNO6 — CID 66752917

IUPAC4-(acetyloxymethoxycarbonylamino)-2-(4-chlorophenyl)butanoic acid
SMILESCC(=O)OCOC(=O)NCCC(C(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C14H16ClNO6/c1-9(17)21-8-22-14(20)16-7-6-12(13(18)19)10-2-4-11(15)5-3-10/h2-5,12H,6-8H2,1H3,(H,16,20)(H,18,19)
InChIKeyUTMKZCYPDIHOFD-UHFFFAOYSA-N
MW329.74 g/mol
LogP2.15
Rot. Bonds7

About 4-(acetyloxymethoxycarbonylamino)-2-(4-chlorophenyl)butanoic acid

4-(acetyloxymethoxycarbonylamino)-2-(4-chlorophenyl)butanoic acid (PubChem CID 66752917) has the molecular formula C14H16ClNO6 and a molecular weight of 329.74 g/mol. Its IUPAC name is 4-(acetyloxymethoxycarbonylamino)-2-(4-chlorophenyl)butanoic acid.

Molecular Properties

Compound Name4-(acetyloxymethoxycarbonylamino)-2-(4-chlorophenyl)butanoic acid
PubChem CID66752917
Molecular FormulaC14H16ClNO6
Molecular Weight329.74 g/mol
Exact Mass329.07
IUPAC Name4-(acetyloxymethoxycarbonylamino)-2-(4-chlorophenyl)butanoic acid
SMILESCC(=O)OCOC(=O)NCCC(C(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C14H16ClNO6/c1-9(17)21-8-22-14(20)16-7-6-12(13(18)19)10-2-4-11(15)5-3-10/h2-5,12H,6-8H2,1H3,(H,16,20)(H,18,19)
InChIKeyUTMKZCYPDIHOFD-UHFFFAOYSA-N
XLogP2.15
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.74
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-(4-chlorophenyl)-4-(2,2-diethoxypropanoyloxymethoxycarbonylamino)butanoic acid
CID 66753702
(2R)-3-acetyloxy-2-(4-chlorophenyl)propanoic acid
CID 10538158
2-(4-chlorophenyl)-4-[1-(2,2-dimethylpropanoyloxy)ethoxycarbonylamino]butanoic acid
CID 66754617
sodium 2-(4-chlorophenyl)-4-(2,2-diethoxypropanoyloxymethoxycarbonylamino)butanoate
CID 66753701
sodium 2-(4-chlorophenyl)-4-(3-phenylprop-2-enoyloxymethoxycarbonylamino)butanoate
CID 66842374
4-(1-benzoyloxybutoxycarbonylamino)-2-(4-chlorophenyl)butanoic acid
CID 66753215
2-(4-chlorophenyl)-4-fluorobutanoic acid
CID 80694462
sodium 2-(4-chlorophenyl)-4-(furan-2-carbonyloxymethoxycarbonylamino)butanoate
CID 66753505
sodium 4-(acetyloxymethoxycarbonylamino)-4-(4-chlorophenyl)butanoate
CID 66752918
2-(4-chlorophenyl)-4-ethylsulfonylbutanoic acid
CID 79434809
(2R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylbutanoic acid
CID 11231294
sodium 2-(4-chlorophenyl)-4-[[(1R)-2-methyl-1-(2-methylpropanoyloxy)propoxy]carbonylamino]butanoate
CID 23701727

Frequently Asked Questions

What is the IUPAC name of 4-(acetyloxymethoxycarbonylamino)-2-(4-chlorophenyl)butanoic acid?
The IUPAC name of 4-(acetyloxymethoxycarbonylamino)-2-(4-chlorophenyl)butanoic acid (CID 66752917) is 4-(acetyloxymethoxycarbonylamino)-2-(4-chlorophenyl)butanoic acid.
What is the SMILES notation for 4-(acetyloxymethoxycarbonylamino)-2-(4-chlorophenyl)butanoic acid?
The canonical SMILES for 4-(acetyloxymethoxycarbonylamino)-2-(4-chlorophenyl)butanoic acid is CC(=O)OCOC(=O)NCCC(C(=O)O)c1ccc(Cl)cc1.
What is the InChIKey of 4-(acetyloxymethoxycarbonylamino)-2-(4-chlorophenyl)butanoic acid?
The InChIKey is UTMKZCYPDIHOFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClNO6/c1-9(17)21-8-22-14(20)16-7-6-12(13(18)19)10-2-4-11(15)5-3-10/h2-5,12H,6-8H2,1H3,(H,16,20)(H,18,19).
What are the key properties of 4-(acetyloxymethoxycarbonylamino)-2-(4-chlorophenyl)butanoic acid?
4-(acetyloxymethoxycarbonylamino)-2-(4-chlorophenyl)butanoic acid has a molecular weight of 329.74 g/mol, XLogP of 2.15, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(acetyloxymethoxycarbonylamino)-2-(4-chlorophenyl)butanoic acid is sourced from PubChem (CID 66752917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).