(3R)-3-(3-chloropropanoylamino)-3-(4-propan-2-ylphenyl)propanoate

C15H19ClNO3- — CID 7096784

IUPAC(3R)-3-(3-chloropropanoylamino)-3-(4-propan-2-ylphenyl)propanoate
SMILESCC(C)c1ccc([C@@H](CC(=O)[O-])NC(=O)CCCl)cc1
InChIInChI=1S/C15H20ClNO3/c1-10(2)11-3-5-12(6-4-11)13(9-15(19)20)17-14(18)7-8-16/h3-6,10,13H,7-9H2,1-2H3,(H,17,18)(H,19,20)/p-1/t13-/m1/s1
InChIKeyVTRVCCYSGMZYNV-CYBMUJFWSA-M
MW296.77 g/mol
LogP1.74
Rot. Bonds7

About (3R)-3-(3-chloropropanoylamino)-3-(4-propan-2-ylphenyl)propanoate

(3R)-3-(3-chloropropanoylamino)-3-(4-propan-2-ylphenyl)propanoate (PubChem CID 7096784) has the molecular formula C15H19ClNO3- and a molecular weight of 296.77 g/mol. Its IUPAC name is (3R)-3-(3-chloropropanoylamino)-3-(4-propan-2-ylphenyl)propanoate.

Molecular Properties

Compound Name(3R)-3-(3-chloropropanoylamino)-3-(4-propan-2-ylphenyl)propanoate
PubChem CID7096784
Molecular FormulaC15H19ClNO3-
Molecular Weight296.77 g/mol
Exact Mass296.11
IUPAC Name(3R)-3-(3-chloropropanoylamino)-3-(4-propan-2-ylphenyl)propanoate
SMILESCC(C)c1ccc([C@@H](CC(=O)[O-])NC(=O)CCCl)cc1
InChIInChI=1S/C15H20ClNO3/c1-10(2)11-3-5-12(6-4-11)13(9-15(19)20)17-14(18)7-8-16/h3-6,10,13H,7-9H2,1-2H3,(H,17,18)(H,19,20)/p-1/t13-/m1/s1
InChIKeyVTRVCCYSGMZYNV-CYBMUJFWSA-M
XLogP1.74
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.77
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

(3S)-3-(4-propan-2-ylphenyl)-3-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 7009520
(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-propan-2-ylphenyl)propanoate
CID 7062319
(3S)-3-(4-tert-butylphenyl)-3-[[2-(4-chlorophenyl)acetyl]amino]propanoate
CID 7300065
(3R)-3-(4-chlorophenyl)-3-[(4-methylbenzoyl)amino]propanoate
CID 7310731
(3R)-3-(4-chlorophenyl)-3-[[2-(2-methoxyphenoxy)acetyl]amino]propanoate
CID 7045109
(3S)-3-acetamido-3-phenylpropanoate
CID 6935995
3-(4-chlorophenyl)-3-[(2-methylbenzoyl)amino]propanoate
CID 3685562
(3R)-3-[[(3S)-3-phenylbutanoyl]amino]-3-(4-propan-2-yloxyphenyl)propanoate
CID 7044840
3-[(4-chlorobenzoyl)amino]-3-(4-propan-2-yloxyphenyl)propanoate
CID 5058619
(3S)-3-(4-chlorophenyl)-3-[(2,6-dichlorobenzoyl)amino]propanoate
CID 7310460
3-chloro-N-[1-(3,4-dimethylphenyl)ethyl]propanamide
CID 17326498
sodium 4-[1-(4-chlorophenyl)ethylamino]-4-oxobutanoate
CID 154832871

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(3-chloropropanoylamino)-3-(4-propan-2-ylphenyl)propanoate?
The IUPAC name of (3R)-3-(3-chloropropanoylamino)-3-(4-propan-2-ylphenyl)propanoate (CID 7096784) is (3R)-3-(3-chloropropanoylamino)-3-(4-propan-2-ylphenyl)propanoate.
What is the SMILES notation for (3R)-3-(3-chloropropanoylamino)-3-(4-propan-2-ylphenyl)propanoate?
The canonical SMILES for (3R)-3-(3-chloropropanoylamino)-3-(4-propan-2-ylphenyl)propanoate is CC(C)c1ccc([C@@H](CC(=O)[O-])NC(=O)CCCl)cc1.
What is the InChIKey of (3R)-3-(3-chloropropanoylamino)-3-(4-propan-2-ylphenyl)propanoate?
The InChIKey is VTRVCCYSGMZYNV-CYBMUJFWSA-M. The full InChI is InChI=1S/C15H20ClNO3/c1-10(2)11-3-5-12(6-4-11)13(9-15(19)20)17-14(18)7-8-16/h3-6,10,13H,7-9H2,1-2H3,(H,17,18)(H,19,20)/p-1/t13-/m1/s1.
What are the key properties of (3R)-3-(3-chloropropanoylamino)-3-(4-propan-2-ylphenyl)propanoate?
(3R)-3-(3-chloropropanoylamino)-3-(4-propan-2-ylphenyl)propanoate has a molecular weight of 296.77 g/mol, XLogP of 1.74, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(3-chloropropanoylamino)-3-(4-propan-2-ylphenyl)propanoate is sourced from PubChem (CID 7096784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).