3-(3-chlorophenyl)-2-(pent-4-enoylamino)propanoic acid

C14H16ClNO3 — CID 146471456

IUPAC3-(3-chlorophenyl)-2-(pent-4-enoylamino)propanoic acid
SMILESC=CCCC(=O)NC(Cc1cccc(Cl)c1)C(=O)O
InChIInChI=1S/C14H16ClNO3/c1-2-3-7-13(17)16-12(14(18)19)9-10-5-4-6-11(15)8-10/h2,4-6,8,12H,1,3,7,9H2,(H,16,17)(H,18,19)
InChIKeyMXSYHCIERUHPCC-UHFFFAOYSA-N
MW281.74 g/mol
LogP2.42
Rot. Bonds7

About 3-(3-chlorophenyl)-2-(pent-4-enoylamino)propanoic acid

3-(3-chlorophenyl)-2-(pent-4-enoylamino)propanoic acid (PubChem CID 146471456) has the molecular formula C14H16ClNO3 and a molecular weight of 281.74 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-2-(pent-4-enoylamino)propanoic acid.

Molecular Properties

Compound Name3-(3-chlorophenyl)-2-(pent-4-enoylamino)propanoic acid
PubChem CID146471456
Molecular FormulaC14H16ClNO3
Molecular Weight281.74 g/mol
Exact Mass281.08
IUPAC Name3-(3-chlorophenyl)-2-(pent-4-enoylamino)propanoic acid
SMILESC=CCCC(=O)NC(Cc1cccc(Cl)c1)C(=O)O
InChIInChI=1S/C14H16ClNO3/c1-2-3-7-13(17)16-12(14(18)19)9-10-5-4-6-11(15)8-10/h2,4-6,8,12H,1,3,7,9H2,(H,16,17)(H,18,19)
InChIKeyMXSYHCIERUHPCC-UHFFFAOYSA-N
XLogP2.42
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.74
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(hex-5-enoylamino)-3-phenylpropanoic acid
CID 119366534
3-phenyl-2-[[3-phenyl-2-(undec-10-enoylamino)propanoyl]amino]propanoic acid
CID 70673825
(2S)-3-(3-chlorophenyl)-2-(fluoroamino)propanoic acid
CID 174451213
(2S)-2-(4-oxobutanoylamino)-3-phenylpropanoic acid
CID 58235472
3-(2-iodophenyl)-2-(pent-4-enoylamino)propanoic acid
CID 154409131
3-(3-chlorophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 22309203
(2S)-2-(but-3-enoylamino)-3-phenylpropanoic acid
CID 62678160
(2S)-2-[[10-[[(1S)-1-carboxy-2-phenylethyl]amino]-10-oxodecanoyl]amino]-3-phenylpropanoic acid
CID 22869856
(2R)-2-[[10-[[(1S)-1-carboxy-2-phenylethyl]amino]-10-oxodecanoyl]amino]-3-phenylpropanoic acid
CID 27154395
(2S)-3-(3-chlorophenyl)-2-hydroxypropanoic acid
CID 39240389
2-[[3-(3-chlorophenyl)-2-methylpropanoyl]amino]-4-methoxybutanoic acid
CID 120702084
cyanomethyl 2-[[2-(pent-4-enoylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 155316705

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-2-(pent-4-enoylamino)propanoic acid?
The IUPAC name of 3-(3-chlorophenyl)-2-(pent-4-enoylamino)propanoic acid (CID 146471456) is 3-(3-chlorophenyl)-2-(pent-4-enoylamino)propanoic acid.
What is the SMILES notation for 3-(3-chlorophenyl)-2-(pent-4-enoylamino)propanoic acid?
The canonical SMILES for 3-(3-chlorophenyl)-2-(pent-4-enoylamino)propanoic acid is C=CCCC(=O)NC(Cc1cccc(Cl)c1)C(=O)O.
What is the InChIKey of 3-(3-chlorophenyl)-2-(pent-4-enoylamino)propanoic acid?
The InChIKey is MXSYHCIERUHPCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClNO3/c1-2-3-7-13(17)16-12(14(18)19)9-10-5-4-6-11(15)8-10/h2,4-6,8,12H,1,3,7,9H2,(H,16,17)(H,18,19).
What are the key properties of 3-(3-chlorophenyl)-2-(pent-4-enoylamino)propanoic acid?
3-(3-chlorophenyl)-2-(pent-4-enoylamino)propanoic acid has a molecular weight of 281.74 g/mol, XLogP of 2.42, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-2-(pent-4-enoylamino)propanoic acid is sourced from PubChem (CID 146471456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).