2-(4-chlorophenyl)-4-[formyl-[2-methyl-1-(2-methylpropanoyloxy)propoxy]amino]butanoic acid

C19H26ClNO6 — CID 87135552

IUPAC2-(4-chlorophenyl)-4-[formyl-[2-methyl-1-(2-methylpropanoyloxy)propoxy]amino]butanoic acid
SMILESCC(C)C(=O)OC(ON(C=O)CCC(C(=O)O)c1ccc(Cl)cc1)C(C)C
InChIInChI=1S/C19H26ClNO6/c1-12(2)18(25)26-19(13(3)4)27-21(11-22)10-9-16(17(23)24)14-5-7-15(20)8-6-14/h5-8,11-13,16,19H,9-10H2,1-4H3,(H,23,24)
InChIKeyYSKSJZBTCCPIPR-UHFFFAOYSA-N
MW399.87 g/mol
LogP3.47
Rot. Bonds11

About 2-(4-chlorophenyl)-4-[formyl-[2-methyl-1-(2-methylpropanoyloxy)propoxy]amino]butanoic acid

2-(4-chlorophenyl)-4-[formyl-[2-methyl-1-(2-methylpropanoyloxy)propoxy]amino]butanoic acid (PubChem CID 87135552) has the molecular formula C19H26ClNO6 and a molecular weight of 399.87 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-4-[formyl-[2-methyl-1-(2-methylpropanoyloxy)propoxy]amino]butanoic acid.

Molecular Properties

Compound Name2-(4-chlorophenyl)-4-[formyl-[2-methyl-1-(2-methylpropanoyloxy)propoxy]amino]butanoic acid
PubChem CID87135552
Molecular FormulaC19H26ClNO6
Molecular Weight399.87 g/mol
Exact Mass399.14
IUPAC Name2-(4-chlorophenyl)-4-[formyl-[2-methyl-1-(2-methylpropanoyloxy)propoxy]amino]butanoic acid
SMILESCC(C)C(=O)OC(ON(C=O)CCC(C(=O)O)c1ccc(Cl)cc1)C(C)C
InChIInChI=1S/C19H26ClNO6/c1-12(2)18(25)26-19(13(3)4)27-21(11-22)10-9-16(17(23)24)14-5-7-15(20)8-6-14/h5-8,11-13,16,19H,9-10H2,1-4H3,(H,23,24)
InChIKeyYSKSJZBTCCPIPR-UHFFFAOYSA-N
XLogP3.47
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.87
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(4-chlorophenyl)-2-[formyl-[(1S)-2-methyl-1-(2-methylpropanoyloxy)propoxy]amino]butanoic acid
CID 91365958
(2R)-2-(4-chlorophenyl)-4-[di(propan-2-yl)amino]butanoic acid
CID 27281938
sodium 2-(4-chlorophenyl)-4-[[(1R)-2-methyl-1-(2-methylpropanoyloxy)propoxy]carbonylamino]butanoate
CID 23701727
4-(acetyloxymethoxycarbonylamino)-2-(4-chlorophenyl)butanoic acid
CID 66752917
2-(4-chlorophenyl)-4-fluorobutanoic acid
CID 80694462
2-(4-chlorophenyl)-4-[1-(2,2-dimethylpropanoyloxy)ethoxycarbonylamino]butanoic acid
CID 66754617
2-(4-chlorophenyl)-4-ethylsulfonylbutanoic acid
CID 79434809
2-(4-chlorophenyl)-4-ethoxybutanoic acid
CID 79440541
azane;(2R)-2-(4-chlorophenyl)-3-methylbutanoic acid
CID 70402898
(2R)-3-acetyloxy-2-(4-chlorophenyl)propanoic acid
CID 10538158
2-(4-chlorophenyl)-4-[(2-methylpropan-2-yl)oxy]butanoic acid
CID 112590790
(2S)-2,4-bis(4-chlorophenyl)butanoic acid
CID 129322566

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-4-[formyl-[2-methyl-1-(2-methylpropanoyloxy)propoxy]amino]butanoic acid?
The IUPAC name of 2-(4-chlorophenyl)-4-[formyl-[2-methyl-1-(2-methylpropanoyloxy)propoxy]amino]butanoic acid (CID 87135552) is 2-(4-chlorophenyl)-4-[formyl-[2-methyl-1-(2-methylpropanoyloxy)propoxy]amino]butanoic acid.
What is the SMILES notation for 2-(4-chlorophenyl)-4-[formyl-[2-methyl-1-(2-methylpropanoyloxy)propoxy]amino]butanoic acid?
The canonical SMILES for 2-(4-chlorophenyl)-4-[formyl-[2-methyl-1-(2-methylpropanoyloxy)propoxy]amino]butanoic acid is CC(C)C(=O)OC(ON(C=O)CCC(C(=O)O)c1ccc(Cl)cc1)C(C)C.
What is the InChIKey of 2-(4-chlorophenyl)-4-[formyl-[2-methyl-1-(2-methylpropanoyloxy)propoxy]amino]butanoic acid?
The InChIKey is YSKSJZBTCCPIPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26ClNO6/c1-12(2)18(25)26-19(13(3)4)27-21(11-22)10-9-16(17(23)24)14-5-7-15(20)8-6-14/h5-8,11-13,16,19H,9-10H2,1-4H3,(H,23,24).
What are the key properties of 2-(4-chlorophenyl)-4-[formyl-[2-methyl-1-(2-methylpropanoyloxy)propoxy]amino]butanoic acid?
2-(4-chlorophenyl)-4-[formyl-[2-methyl-1-(2-methylpropanoyloxy)propoxy]amino]butanoic acid has a molecular weight of 399.87 g/mol, XLogP of 3.47, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-4-[formyl-[2-methyl-1-(2-methylpropanoyloxy)propoxy]amino]butanoic acid is sourced from PubChem (CID 87135552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).