2-(4-chlorophenyl)-4-(2,2-diethoxypropanoyloxymethoxycarbonylamino)butanoic acid

C19H26ClNO8 — CID 66753702

IUPAC2-(4-chlorophenyl)-4-(2,2-diethoxypropanoyloxymethoxycarbonylamino)butanoic acid
SMILESCCOC(C)(OCC)C(=O)OCOC(=O)NCCC(C(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C19H26ClNO8/c1-4-28-19(3,29-5-2)17(24)26-12-27-18(25)21-11-10-15(16(22)23)13-6-8-14(20)9-7-13/h6-9,15H,4-5,10-12H2,1-3H3,(H,21,25)(H,22,23)
InChIKeyFHIKBJRPVLDNAC-UHFFFAOYSA-N
MW431.87 g/mol
LogP2.91
Rot. Bonds12

About 2-(4-chlorophenyl)-4-(2,2-diethoxypropanoyloxymethoxycarbonylamino)butanoic acid

2-(4-chlorophenyl)-4-(2,2-diethoxypropanoyloxymethoxycarbonylamino)butanoic acid (PubChem CID 66753702) has the molecular formula C19H26ClNO8 and a molecular weight of 431.87 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-4-(2,2-diethoxypropanoyloxymethoxycarbonylamino)butanoic acid.

Molecular Properties

Compound Name2-(4-chlorophenyl)-4-(2,2-diethoxypropanoyloxymethoxycarbonylamino)butanoic acid
PubChem CID66753702
Molecular FormulaC19H26ClNO8
Molecular Weight431.87 g/mol
Exact Mass431.13
IUPAC Name2-(4-chlorophenyl)-4-(2,2-diethoxypropanoyloxymethoxycarbonylamino)butanoic acid
SMILESCCOC(C)(OCC)C(=O)OCOC(=O)NCCC(C(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C19H26ClNO8/c1-4-28-19(3,29-5-2)17(24)26-12-27-18(25)21-11-10-15(16(22)23)13-6-8-14(20)9-7-13/h6-9,15H,4-5,10-12H2,1-3H3,(H,21,25)(H,22,23)
InChIKeyFHIKBJRPVLDNAC-UHFFFAOYSA-N
XLogP2.91
TPSA120.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.87
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

sodium 2-(4-chlorophenyl)-4-(2,2-diethoxypropanoyloxymethoxycarbonylamino)butanoate
CID 66753701
4-(acetyloxymethoxycarbonylamino)-2-(4-chlorophenyl)butanoic acid
CID 66752917
2-(4-chlorophenyl)-4-[1-(2,2-dimethylpropanoyloxy)ethoxycarbonylamino]butanoic acid
CID 66754617
[(2S)-2-(4-chlorophenyl)propyl]carbamoyloxymethyl 2,2-dimethylpropanoate
CID 173052776
2-(4-chlorophenyl)-4-[(2-methylpropan-2-yl)oxy]butanoic acid
CID 112590790
(2R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylbutanoic acid
CID 11231294
4-(1-benzoyloxybutoxycarbonylamino)-2-(4-chlorophenyl)butanoic acid
CID 66753215
2-(4-chlorophenyl)-4-ethoxybutanoic acid
CID 79440541
4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-phenylphenyl)butanoic acid
CID 175539402
2-(4-chlorophenyl)-4-ethylsulfonylbutanoic acid
CID 79434809
sodium 2-(4-chlorophenyl)-4-(3-phenylprop-2-enoyloxymethoxycarbonylamino)butanoate
CID 66842374
2-(4-chlorophenyl)-4-fluorobutanoic acid
CID 80694462

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-4-(2,2-diethoxypropanoyloxymethoxycarbonylamino)butanoic acid?
The IUPAC name of 2-(4-chlorophenyl)-4-(2,2-diethoxypropanoyloxymethoxycarbonylamino)butanoic acid (CID 66753702) is 2-(4-chlorophenyl)-4-(2,2-diethoxypropanoyloxymethoxycarbonylamino)butanoic acid.
What is the SMILES notation for 2-(4-chlorophenyl)-4-(2,2-diethoxypropanoyloxymethoxycarbonylamino)butanoic acid?
The canonical SMILES for 2-(4-chlorophenyl)-4-(2,2-diethoxypropanoyloxymethoxycarbonylamino)butanoic acid is CCOC(C)(OCC)C(=O)OCOC(=O)NCCC(C(=O)O)c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-4-(2,2-diethoxypropanoyloxymethoxycarbonylamino)butanoic acid?
The InChIKey is FHIKBJRPVLDNAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26ClNO8/c1-4-28-19(3,29-5-2)17(24)26-12-27-18(25)21-11-10-15(16(22)23)13-6-8-14(20)9-7-13/h6-9,15H,4-5,10-12H2,1-3H3,(H,21,25)(H,22,23).
What are the key properties of 2-(4-chlorophenyl)-4-(2,2-diethoxypropanoyloxymethoxycarbonylamino)butanoic acid?
2-(4-chlorophenyl)-4-(2,2-diethoxypropanoyloxymethoxycarbonylamino)butanoic acid has a molecular weight of 431.87 g/mol, XLogP of 2.91, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-4-(2,2-diethoxypropanoyloxymethoxycarbonylamino)butanoic acid is sourced from PubChem (CID 66753702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).