(2R)-4-amino-2-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]-4-oxobutanoic acid

C13H13ClN2O4 — CID 107821371

IUPAC(2R)-4-amino-2-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]-4-oxobutanoic acid
SMILESNC(=O)C[C@@H](NC(=O)/C=C/c1cccc(Cl)c1)C(=O)O
InChIInChI=1S/C13H13ClN2O4/c14-9-3-1-2-8(6-9)4-5-12(18)16-10(13(19)20)7-11(15)17/h1-6,10H,7H2,(H2,15,17)(H,16,18)(H,19,20)/b5-4+/t10-/m1/s1
InChIKeyVLWMMPGONGFYHM-ORAHPGNNSA-N
MW296.71 g/mol
LogP0.80
Rot. Bonds6

About (2R)-4-amino-2-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]-4-oxobutanoic acid

(2R)-4-amino-2-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]-4-oxobutanoic acid (PubChem CID 107821371) has the molecular formula C13H13ClN2O4 and a molecular weight of 296.71 g/mol. Its IUPAC name is (2R)-4-amino-2-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2R)-4-amino-2-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]-4-oxobutanoic acid
PubChem CID107821371
Molecular FormulaC13H13ClN2O4
Molecular Weight296.71 g/mol
Exact Mass296.06
IUPAC Name(2R)-4-amino-2-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]-4-oxobutanoic acid
SMILESNC(=O)C[C@@H](NC(=O)/C=C/c1cccc(Cl)c1)C(=O)O
InChIInChI=1S/C13H13ClN2O4/c14-9-3-1-2-8(6-9)4-5-12(18)16-10(13(19)20)7-11(15)17/h1-6,10H,7H2,(H2,15,17)(H,16,18)(H,19,20)/b5-4+/t10-/m1/s1
InChIKeyVLWMMPGONGFYHM-ORAHPGNNSA-N
XLogP0.80
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.71
LogP ≤ 50.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-amino-4-oxo-2-(3-phenylprop-2-enoylamino)butanoic acid
CID 74314131
(2R)-2-[3-(3-chlorophenyl)prop-2-enoylamino]-4-methylpentanoic acid
CID 78975676
(2R)-4-amino-2-[[(E)-3-(3-cyanophenyl)prop-2-enoyl]amino]-4-oxobutanoic acid
CID 107820961
(2S)-4-amino-2-[3-(2,5-dichlorophenyl)prop-2-enoylamino]-4-oxobutanoic acid
CID 78950377
2-[3-(3-hydroxyphenyl)prop-2-enoylamino]butanedioic acid
CID 174909051
(2S)-2-[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]butanedioic acid
CID 112733045
(2R)-2-[3-(3-chlorophenyl)prop-2-enoylamino]-3-methylbutanoic acid
CID 79011048
N-butan-2-yl-3-(3-chlorophenyl)prop-2-enamide
CID 4106127
4-amino-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-4-oxobutanoic acid
CID 24691672
(E)-3-(3-chlorophenyl)-N-(4-phenylbutan-2-yl)prop-2-enamide
CID 6241128
4-amino-2-[[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]amino]-4-oxobutanoic acid
CID 43240229
(2S)-4-amino-2-[1-(3-chlorophenyl)ethylcarbamoylamino]-4-oxobutanoic acid
CID 63718308

Frequently Asked Questions

What is the IUPAC name of (2R)-4-amino-2-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]-4-oxobutanoic acid?
The IUPAC name of (2R)-4-amino-2-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]-4-oxobutanoic acid (CID 107821371) is (2R)-4-amino-2-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (2R)-4-amino-2-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (2R)-4-amino-2-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]-4-oxobutanoic acid is NC(=O)C[C@@H](NC(=O)/C=C/c1cccc(Cl)c1)C(=O)O.
What is the InChIKey of (2R)-4-amino-2-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]-4-oxobutanoic acid?
The InChIKey is VLWMMPGONGFYHM-ORAHPGNNSA-N. The full InChI is InChI=1S/C13H13ClN2O4/c14-9-3-1-2-8(6-9)4-5-12(18)16-10(13(19)20)7-11(15)17/h1-6,10H,7H2,(H2,15,17)(H,16,18)(H,19,20)/b5-4+/t10-/m1/s1.
What are the key properties of (2R)-4-amino-2-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]-4-oxobutanoic acid?
(2R)-4-amino-2-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]-4-oxobutanoic acid has a molecular weight of 296.71 g/mol, XLogP of 0.80, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-amino-2-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 107821371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).