(3R)-3-(4-chlorophenyl)-4-[1-(2,2-dimethylpropanoyloxy)propoxycarbonylamino]butanoic acid

C19H26ClNO6 — CID 91531091

IUPAC(3R)-3-(4-chlorophenyl)-4-[1-(2,2-dimethylpropanoyloxy)propoxycarbonylamino]butanoic acid
SMILESCCC(OC(=O)NC[C@H](CC(=O)O)c1ccc(Cl)cc1)OC(=O)C(C)(C)C
InChIInChI=1S/C19H26ClNO6/c1-5-16(26-17(24)19(2,3)4)27-18(25)21-11-13(10-15(22)23)12-6-8-14(20)9-7-12/h6-9,13,16H,5,10-11H2,1-4H3,(H,21,25)(H,22,23)/t13-,16?/m0/s1
InChIKeyIUFGKPBNHBIPSZ-KNVGNIICSA-N
MW399.87 g/mol
LogP3.95
Rot. Bonds8

About (3R)-3-(4-chlorophenyl)-4-[1-(2,2-dimethylpropanoyloxy)propoxycarbonylamino]butanoic acid

(3R)-3-(4-chlorophenyl)-4-[1-(2,2-dimethylpropanoyloxy)propoxycarbonylamino]butanoic acid (PubChem CID 91531091) has the molecular formula C19H26ClNO6 and a molecular weight of 399.87 g/mol. Its IUPAC name is (3R)-3-(4-chlorophenyl)-4-[1-(2,2-dimethylpropanoyloxy)propoxycarbonylamino]butanoic acid.

Molecular Properties

Compound Name(3R)-3-(4-chlorophenyl)-4-[1-(2,2-dimethylpropanoyloxy)propoxycarbonylamino]butanoic acid
PubChem CID91531091
Molecular FormulaC19H26ClNO6
Molecular Weight399.87 g/mol
Exact Mass399.14
IUPAC Name(3R)-3-(4-chlorophenyl)-4-[1-(2,2-dimethylpropanoyloxy)propoxycarbonylamino]butanoic acid
SMILESCCC(OC(=O)NC[C@H](CC(=O)O)c1ccc(Cl)cc1)OC(=O)C(C)(C)C
InChIInChI=1S/C19H26ClNO6/c1-5-16(26-17(24)19(2,3)4)27-18(25)21-11-13(10-15(22)23)12-6-8-14(20)9-7-12/h6-9,13,16H,5,10-11H2,1-4H3,(H,21,25)(H,22,23)/t13-,16?/m0/s1
InChIKeyIUFGKPBNHBIPSZ-KNVGNIICSA-N
XLogP3.95
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.87
LogP ≤ 53.95
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

(3R)-3-(4-chlorophenyl)-4-[1-(2-methylpropanoyloxy)propoxycarbonylamino]butanoic acid
CID 90989841
(3R)-3-(4-chlorophenyl)-4-[[(1S)-1-(2-methylpropanoyloxy)ethoxy]carbonylamino]butanoic acid
CID 66662741
(3R)-3-(4-chlorophenyl)-4-[[(1R)-1-(2-methylpropanoyloxy)ethoxy]carbonylamino]butanoic acid
CID 66662602
3-(4-chlorophenyl)-4-(ethylamino)butanoic acid
CID 142142962
ethyl 3-(4-chlorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 72970811
3-(4-chlorophenyl)-4-[[(1-ethoxy-1-oxopropan-2-ylidene)amino]oxycarbonylamino]butanoic acid
CID 59365398
3-(4-chlorophenyl)-5,5-dimethylhexanoic acid
CID 82298975
(3S)-3-(4-chlorophenyl)-5-methoxy-5-oxopentanoic acid
CID 44516385
3-(3-chlorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 146289120
2-(4-chlorophenyl)-4-[1-(2,2-dimethylpropanoyloxy)ethoxycarbonylamino]butanoic acid
CID 66754617
4-acetamido-3-(4-propan-2-ylphenyl)butanoic acid
CID 112514869
3-(4-chlorophenyl)-5-(methylamino)-5-oxopentanoic acid
CID 82132170

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(4-chlorophenyl)-4-[1-(2,2-dimethylpropanoyloxy)propoxycarbonylamino]butanoic acid?
The IUPAC name of (3R)-3-(4-chlorophenyl)-4-[1-(2,2-dimethylpropanoyloxy)propoxycarbonylamino]butanoic acid (CID 91531091) is (3R)-3-(4-chlorophenyl)-4-[1-(2,2-dimethylpropanoyloxy)propoxycarbonylamino]butanoic acid.
What is the SMILES notation for (3R)-3-(4-chlorophenyl)-4-[1-(2,2-dimethylpropanoyloxy)propoxycarbonylamino]butanoic acid?
The canonical SMILES for (3R)-3-(4-chlorophenyl)-4-[1-(2,2-dimethylpropanoyloxy)propoxycarbonylamino]butanoic acid is CCC(OC(=O)NC[C@H](CC(=O)O)c1ccc(Cl)cc1)OC(=O)C(C)(C)C.
What is the InChIKey of (3R)-3-(4-chlorophenyl)-4-[1-(2,2-dimethylpropanoyloxy)propoxycarbonylamino]butanoic acid?
The InChIKey is IUFGKPBNHBIPSZ-KNVGNIICSA-N. The full InChI is InChI=1S/C19H26ClNO6/c1-5-16(26-17(24)19(2,3)4)27-18(25)21-11-13(10-15(22)23)12-6-8-14(20)9-7-12/h6-9,13,16H,5,10-11H2,1-4H3,(H,21,25)(H,22,23)/t13-,16?/m0/s1.
What are the key properties of (3R)-3-(4-chlorophenyl)-4-[1-(2,2-dimethylpropanoyloxy)propoxycarbonylamino]butanoic acid?
(3R)-3-(4-chlorophenyl)-4-[1-(2,2-dimethylpropanoyloxy)propoxycarbonylamino]butanoic acid has a molecular weight of 399.87 g/mol, XLogP of 3.95, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(4-chlorophenyl)-4-[1-(2,2-dimethylpropanoyloxy)propoxycarbonylamino]butanoic acid is sourced from PubChem (CID 91531091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).