3-(4-chlorophenyl)-2-[formyl-[(1S)-2-methyl-1-(2-methylpropanoyloxy)propoxy]amino]butanoic acid

C19H26ClNO6 — CID 91365958

IUPAC3-(4-chlorophenyl)-2-[formyl-[(1S)-2-methyl-1-(2-methylpropanoyloxy)propoxy]amino]butanoic acid
SMILESCC(C)C(=O)O[C@@H](ON(C=O)C(C(=O)O)C(C)c1ccc(Cl)cc1)C(C)C
InChIInChI=1S/C19H26ClNO6/c1-11(2)18(25)26-19(12(3)4)27-21(10-22)16(17(23)24)13(5)14-6-8-15(20)9-7-14/h6-13,16,19H,1-5H3,(H,23,24)/t13?,16?,19-/m0/s1
InChIKeyIRYNODYVQKOYEU-ZVYVSMAVSA-N
MW399.87 g/mol
LogP3.47
Rot. Bonds10

About 3-(4-chlorophenyl)-2-[formyl-[(1S)-2-methyl-1-(2-methylpropanoyloxy)propoxy]amino]butanoic acid

3-(4-chlorophenyl)-2-[formyl-[(1S)-2-methyl-1-(2-methylpropanoyloxy)propoxy]amino]butanoic acid (PubChem CID 91365958) has the molecular formula C19H26ClNO6 and a molecular weight of 399.87 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-2-[formyl-[(1S)-2-methyl-1-(2-methylpropanoyloxy)propoxy]amino]butanoic acid.

Molecular Properties

Compound Name3-(4-chlorophenyl)-2-[formyl-[(1S)-2-methyl-1-(2-methylpropanoyloxy)propoxy]amino]butanoic acid
PubChem CID91365958
Molecular FormulaC19H26ClNO6
Molecular Weight399.87 g/mol
Exact Mass399.14
IUPAC Name3-(4-chlorophenyl)-2-[formyl-[(1S)-2-methyl-1-(2-methylpropanoyloxy)propoxy]amino]butanoic acid
SMILESCC(C)C(=O)O[C@@H](ON(C=O)C(C(=O)O)C(C)c1ccc(Cl)cc1)C(C)C
InChIInChI=1S/C19H26ClNO6/c1-11(2)18(25)26-19(12(3)4)27-21(10-22)16(17(23)24)13(5)14-6-8-15(20)9-7-14/h6-13,16,19H,1-5H3,(H,23,24)/t13?,16?,19-/m0/s1
InChIKeyIRYNODYVQKOYEU-ZVYVSMAVSA-N
XLogP3.47
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
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

2-(4-chlorophenyl)-4-[formyl-[2-methyl-1-(2-methylpropanoyloxy)propoxy]amino]butanoic acid
CID 87135552
2-amino-3-(4-chlorophenyl)butanoic acid
CID 12743550
sodium 2-(4-chlorophenyl)-4-[[(1R)-2-methyl-1-(2-methylpropanoyloxy)propoxy]carbonylamino]butanoate
CID 23701727
azane;(2R)-2-(4-chlorophenyl)-3-methylbutanoic acid
CID 70402898
2-(4-chloro-2-fluoro-N-formylanilino)-3-methylbutanoic acid
CID 20848472
carbon dioxide;propan-2-yl 2-(4-chloro-N-(4-chlorophenyl)anilino)-3-methylbutanoate
CID 158303860
(3R)-3-(4-chlorophenyl)-4-[[(1R)-1-(2-methylpropanoyloxy)ethoxy]carbonylamino]butanoic acid
CID 66662602
(3R)-3-(4-chlorophenyl)-4-[[(1S)-1-(2-methylpropanoyloxy)ethoxy]carbonylamino]butanoic acid
CID 66662741
[(1S)-1-(4-chlorophenyl)ethyl] carbamate
CID 174363782
(2S)-3-amino-3-(4-chlorophenyl)-2-methylpropanoic acid
CID 156800867
2-[[2-(4-chlorophenyl)-3-methylbutanoyl]-methylamino]propanoic acid
CID 62627629
2-(5-chloro-N-formyl-2-methoxyanilino)-3-methylbutanoic acid
CID 20848097

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-2-[formyl-[(1S)-2-methyl-1-(2-methylpropanoyloxy)propoxy]amino]butanoic acid?
The IUPAC name of 3-(4-chlorophenyl)-2-[formyl-[(1S)-2-methyl-1-(2-methylpropanoyloxy)propoxy]amino]butanoic acid (CID 91365958) is 3-(4-chlorophenyl)-2-[formyl-[(1S)-2-methyl-1-(2-methylpropanoyloxy)propoxy]amino]butanoic acid.
What is the SMILES notation for 3-(4-chlorophenyl)-2-[formyl-[(1S)-2-methyl-1-(2-methylpropanoyloxy)propoxy]amino]butanoic acid?
The canonical SMILES for 3-(4-chlorophenyl)-2-[formyl-[(1S)-2-methyl-1-(2-methylpropanoyloxy)propoxy]amino]butanoic acid is CC(C)C(=O)O[C@@H](ON(C=O)C(C(=O)O)C(C)c1ccc(Cl)cc1)C(C)C.
What is the InChIKey of 3-(4-chlorophenyl)-2-[formyl-[(1S)-2-methyl-1-(2-methylpropanoyloxy)propoxy]amino]butanoic acid?
The InChIKey is IRYNODYVQKOYEU-ZVYVSMAVSA-N. The full InChI is InChI=1S/C19H26ClNO6/c1-11(2)18(25)26-19(12(3)4)27-21(10-22)16(17(23)24)13(5)14-6-8-15(20)9-7-14/h6-13,16,19H,1-5H3,(H,23,24)/t13?,16?,19-/m0/s1.
What are the key properties of 3-(4-chlorophenyl)-2-[formyl-[(1S)-2-methyl-1-(2-methylpropanoyloxy)propoxy]amino]butanoic acid?
3-(4-chlorophenyl)-2-[formyl-[(1S)-2-methyl-1-(2-methylpropanoyloxy)propoxy]amino]butanoic acid has a molecular weight of 399.87 g/mol, XLogP of 3.47, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-2-[formyl-[(1S)-2-methyl-1-(2-methylpropanoyloxy)propoxy]amino]butanoic acid is sourced from PubChem (CID 91365958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).