(2R)-2-[3-(3-chlorophenyl)prop-2-enoylamino]-3-methylbutanoic acid

C14H16ClNO3 — CID 79011048

IUPAC(2R)-2-[3-(3-chlorophenyl)prop-2-enoylamino]-3-methylbutanoic acid
SMILESCC(C)[C@@H](NC(=O)C=Cc1cccc(Cl)c1)C(=O)O
InChIInChI=1S/C14H16ClNO3/c1-9(2)13(14(18)19)16-12(17)7-6-10-4-3-5-11(15)8-10/h3-9,13H,1-2H3,(H,16,17)(H,18,19)/t13-/m1/s1
InChIKeyXTUBPIZSIKNOPJ-CYBMUJFWSA-N
MW281.74 g/mol
LogP2.58
Rot. Bonds5

About (2R)-2-[3-(3-chlorophenyl)prop-2-enoylamino]-3-methylbutanoic acid

(2R)-2-[3-(3-chlorophenyl)prop-2-enoylamino]-3-methylbutanoic acid (PubChem CID 79011048) has the molecular formula C14H16ClNO3 and a molecular weight of 281.74 g/mol. Its IUPAC name is (2R)-2-[3-(3-chlorophenyl)prop-2-enoylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[3-(3-chlorophenyl)prop-2-enoylamino]-3-methylbutanoic acid
PubChem CID79011048
Molecular FormulaC14H16ClNO3
Molecular Weight281.74 g/mol
Exact Mass281.08
IUPAC Name(2R)-2-[3-(3-chlorophenyl)prop-2-enoylamino]-3-methylbutanoic acid
SMILESCC(C)[C@@H](NC(=O)C=Cc1cccc(Cl)c1)C(=O)O
InChIInChI=1S/C14H16ClNO3/c1-9(2)13(14(18)19)16-12(17)7-6-10-4-3-5-11(15)8-10/h3-9,13H,1-2H3,(H,16,17)(H,18,19)/t13-/m1/s1
InChIKeyXTUBPIZSIKNOPJ-CYBMUJFWSA-N
XLogP2.58
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.74
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[[(E)-3-(3,5-dichlorophenyl)prop-2-enoyl]amino]-3-methylbutanoic acid
CID 43354096
(2R)-3-methyl-2-(3-phenylprop-2-enoylamino)butanoic acid
CID 79011095
3-methyl-2-[[(E)-3-phenylprop-2-enoyl]amino]butanoic acid
CID 6078411
(2R)-2-[3-(3-chlorophenyl)prop-2-enoylamino]-4-methylpentanoic acid
CID 78975676
N-butan-2-yl-3-(3-chlorophenyl)prop-2-enamide
CID 4106127
(2S)-3-methyl-2-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]butanoic acid
CID 92922474
(E)-3-(3-chlorophenyl)-N-(4-phenylbutan-2-yl)prop-2-enamide
CID 6241128
(2R)-4-amino-2-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]-4-oxobutanoic acid
CID 107821371
(E)-3-(3-chlorophenyl)-N-[1-(4-methylsulfonylphenyl)ethyl]prop-2-enamide
CID 51247103
(2S,3R)-2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]-3-hydroxybutanoic acid
CID 93302646
2-[[(E)-3-(3-aminophenyl)prop-2-enoyl]amino]-3-hydroxybutanoic acid
CID 115343495
(E)-3-(3-chlorophenyl)-N-(2-hydroxypropyl)prop-2-enamide
CID 43418514

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[3-(3-chlorophenyl)prop-2-enoylamino]-3-methylbutanoic acid?
The IUPAC name of (2R)-2-[3-(3-chlorophenyl)prop-2-enoylamino]-3-methylbutanoic acid (CID 79011048) is (2R)-2-[3-(3-chlorophenyl)prop-2-enoylamino]-3-methylbutanoic acid.
What is the SMILES notation for (2R)-2-[3-(3-chlorophenyl)prop-2-enoylamino]-3-methylbutanoic acid?
The canonical SMILES for (2R)-2-[3-(3-chlorophenyl)prop-2-enoylamino]-3-methylbutanoic acid is CC(C)[C@@H](NC(=O)C=Cc1cccc(Cl)c1)C(=O)O.
What is the InChIKey of (2R)-2-[3-(3-chlorophenyl)prop-2-enoylamino]-3-methylbutanoic acid?
The InChIKey is XTUBPIZSIKNOPJ-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H16ClNO3/c1-9(2)13(14(18)19)16-12(17)7-6-10-4-3-5-11(15)8-10/h3-9,13H,1-2H3,(H,16,17)(H,18,19)/t13-/m1/s1.
What are the key properties of (2R)-2-[3-(3-chlorophenyl)prop-2-enoylamino]-3-methylbutanoic acid?
(2R)-2-[3-(3-chlorophenyl)prop-2-enoylamino]-3-methylbutanoic acid has a molecular weight of 281.74 g/mol, XLogP of 2.58, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[3-(3-chlorophenyl)prop-2-enoylamino]-3-methylbutanoic acid is sourced from PubChem (CID 79011048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).