2-[[(E)-3-chloroprop-2-enyl]carbamoylamino]-3-phenylpropanoic acid

C13H15ClN2O3 — CID 45333080

IUPAC2-[[(E)-3-chloroprop-2-enyl]carbamoylamino]-3-phenylpropanoic acid
SMILESO=C(NC/C=C/Cl)NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C13H15ClN2O3/c14-7-4-8-15-13(19)16-11(12(17)18)9-10-5-2-1-3-6-10/h1-7,11H,8-9H2,(H,17,18)(H2,15,16,19)/b7-4+
InChIKeyKPOKEIPYYORSHG-QPJJXVBHSA-N
MW282.73 g/mol
LogP1.73
Rot. Bonds6

About 2-[[(E)-3-chloroprop-2-enyl]carbamoylamino]-3-phenylpropanoic acid

2-[[(E)-3-chloroprop-2-enyl]carbamoylamino]-3-phenylpropanoic acid (PubChem CID 45333080) has the molecular formula C13H15ClN2O3 and a molecular weight of 282.73 g/mol. Its IUPAC name is 2-[[(E)-3-chloroprop-2-enyl]carbamoylamino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[[(E)-3-chloroprop-2-enyl]carbamoylamino]-3-phenylpropanoic acid
PubChem CID45333080
Molecular FormulaC13H15ClN2O3
Molecular Weight282.73 g/mol
Exact Mass282.08
IUPAC Name2-[[(E)-3-chloroprop-2-enyl]carbamoylamino]-3-phenylpropanoic acid
SMILESO=C(NC/C=C/Cl)NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C13H15ClN2O3/c14-7-4-8-15-13(19)16-11(12(17)18)9-10-5-2-1-3-6-10/h1-7,11H,8-9H2,(H,17,18)(H2,15,16,19)/b7-4+
InChIKeyKPOKEIPYYORSHG-QPJJXVBHSA-N
XLogP1.73
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.73
LogP ≤ 51.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

2-[[(Z)-3-chloro-2-methylprop-2-enyl]carbamoylamino]-3-phenylpropanoic acid
CID 106437205
(2R)-3-phenyl-2-(phenylcarbamoylamino)propanoic acid
CID 676399
2-(2-methylpropylcarbamoylamino)-3-phenylpropanoic acid
CID 4019220
2-(2,2-difluoroethylcarbamoylamino)-3-phenylpropanoic acid
CID 112703481
(2S)-3-phenyl-2-(propylcarbamoylamino)propanoic acid
CID 2016664
(2S)-2-(2-acetamidoethylcarbamoylamino)-3-phenylpropanoic acid
CID 61201697
2-(benzylcarbamoylamino)-3-(4-hydroxyphenyl)propanoic acid
CID 23018453
(2S)-2-[[(E)-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobut-2-enoyl]amino]-3-phenylpropanoic acid
CID 70442166
3-phenyl-2-(2-sulfamoylethylcarbamoylamino)propanoic acid
CID 61201501
2-(3,3-dimethylbutylcarbamoylamino)-3-phenylpropanoic acid
CID 61481285
(2R)-2-(hexylcarbamoylamino)-3-phenylpropanoic acid
CID 7003826
(2S)-2-[(2-fluorophenyl)methylcarbamoylamino]-3-phenylpropanoic acid
CID 947568

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-3-chloroprop-2-enyl]carbamoylamino]-3-phenylpropanoic acid?
The IUPAC name of 2-[[(E)-3-chloroprop-2-enyl]carbamoylamino]-3-phenylpropanoic acid (CID 45333080) is 2-[[(E)-3-chloroprop-2-enyl]carbamoylamino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[[(E)-3-chloroprop-2-enyl]carbamoylamino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[[(E)-3-chloroprop-2-enyl]carbamoylamino]-3-phenylpropanoic acid is O=C(NC/C=C/Cl)NC(Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-[[(E)-3-chloroprop-2-enyl]carbamoylamino]-3-phenylpropanoic acid?
The InChIKey is KPOKEIPYYORSHG-QPJJXVBHSA-N. The full InChI is InChI=1S/C13H15ClN2O3/c14-7-4-8-15-13(19)16-11(12(17)18)9-10-5-2-1-3-6-10/h1-7,11H,8-9H2,(H,17,18)(H2,15,16,19)/b7-4+.
What are the key properties of 2-[[(E)-3-chloroprop-2-enyl]carbamoylamino]-3-phenylpropanoic acid?
2-[[(E)-3-chloroprop-2-enyl]carbamoylamino]-3-phenylpropanoic acid has a molecular weight of 282.73 g/mol, XLogP of 1.73, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-3-chloroprop-2-enyl]carbamoylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 45333080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).