3-[(2-chlorophenyl)methyl-(3-methylbut-2-enoyl)amino]propanoic acid

C15H18ClNO3 — CID 82326207

IUPAC3-[(2-chlorophenyl)methyl-(3-methylbut-2-enoyl)amino]propanoic acid
SMILESCC(C)=CC(=O)N(CCC(=O)O)Cc1ccccc1Cl
InChIInChI=1S/C15H18ClNO3/c1-11(2)9-14(18)17(8-7-15(19)20)10-12-5-3-4-6-13(12)16/h3-6,9H,7-8,10H2,1-2H3,(H,19,20)
InChIKeyGTYVARPFAPPWAW-UHFFFAOYSA-N
MW295.77 g/mol
LogP3.11
Rot. Bonds6

About 3-[(2-chlorophenyl)methyl-(3-methylbut-2-enoyl)amino]propanoic acid

3-[(2-chlorophenyl)methyl-(3-methylbut-2-enoyl)amino]propanoic acid (PubChem CID 82326207) has the molecular formula C15H18ClNO3 and a molecular weight of 295.77 g/mol. Its IUPAC name is 3-[(2-chlorophenyl)methyl-(3-methylbut-2-enoyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[(2-chlorophenyl)methyl-(3-methylbut-2-enoyl)amino]propanoic acid
PubChem CID82326207
Molecular FormulaC15H18ClNO3
Molecular Weight295.77 g/mol
Exact Mass295.10
IUPAC Name3-[(2-chlorophenyl)methyl-(3-methylbut-2-enoyl)amino]propanoic acid
SMILESCC(C)=CC(=O)N(CCC(=O)O)Cc1ccccc1Cl
InChIInChI=1S/C15H18ClNO3/c1-11(2)9-14(18)17(8-7-15(19)20)10-12-5-3-4-6-13(12)16/h3-6,9H,7-8,10H2,1-2H3,(H,19,20)
InChIKeyGTYVARPFAPPWAW-UHFFFAOYSA-N
XLogP3.11
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.77
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[(2-fluorophenyl)methyl-(3-methylbut-2-enoyl)amino]propanoic acid
CID 82326205
3-[(2-chlorophenyl)methyl-(2-methylprop-2-enyl)amino]propanoic acid
CID 82329777
4-[acetyl-[(2-chlorophenyl)methyl]amino]butanoic acid
CID 39369198
3-[(2-chlorophenyl)methyl-prop-2-enylamino]propanoic acid
CID 82328005
3-[[(2-chlorophenyl)methyl-methylcarbamoyl]-methylamino]propanoic acid
CID 61415066
3-[(2-chlorophenyl)methyl-(3-oxobutan-2-yl)amino]propanoic acid
CID 82329344
3-[(3,4-difluorophenyl)methyl-(3-methylbut-2-enoyl)amino]propanoic acid
CID 86779621
3-[acetyl-[(2-fluorophenyl)methyl]amino]propanoic acid
CID 82044377
3-[[(2-chlorophenyl)methyl-methylcarbamoyl]amino]propanoic acid
CID 61414586
3-[acetyl-[(2-chlorophenyl)methyl]amino]-N-(2,6-dimethylphenyl)propanamide
CID 113119485
N-[(2-chlorophenyl)methyl]-3-methylbut-2-enamide
CID 51072646
3-[acetyl-[(2-chlorophenyl)methyl]amino]-N-(3,5-dimethylphenyl)propanamide
CID 113119484

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chlorophenyl)methyl-(3-methylbut-2-enoyl)amino]propanoic acid?
The IUPAC name of 3-[(2-chlorophenyl)methyl-(3-methylbut-2-enoyl)amino]propanoic acid (CID 82326207) is 3-[(2-chlorophenyl)methyl-(3-methylbut-2-enoyl)amino]propanoic acid.
What is the SMILES notation for 3-[(2-chlorophenyl)methyl-(3-methylbut-2-enoyl)amino]propanoic acid?
The canonical SMILES for 3-[(2-chlorophenyl)methyl-(3-methylbut-2-enoyl)amino]propanoic acid is CC(C)=CC(=O)N(CCC(=O)O)Cc1ccccc1Cl.
What is the InChIKey of 3-[(2-chlorophenyl)methyl-(3-methylbut-2-enoyl)amino]propanoic acid?
The InChIKey is GTYVARPFAPPWAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClNO3/c1-11(2)9-14(18)17(8-7-15(19)20)10-12-5-3-4-6-13(12)16/h3-6,9H,7-8,10H2,1-2H3,(H,19,20).
What are the key properties of 3-[(2-chlorophenyl)methyl-(3-methylbut-2-enoyl)amino]propanoic acid?
3-[(2-chlorophenyl)methyl-(3-methylbut-2-enoyl)amino]propanoic acid has a molecular weight of 295.77 g/mol, XLogP of 3.11, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chlorophenyl)methyl-(3-methylbut-2-enoyl)amino]propanoic acid is sourced from PubChem (CID 82326207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).