3-[(2-chlorophenyl)methyl-(3-oxobutan-2-yl)amino]propanoic acid

C14H18ClNO3 — CID 82329344

IUPAC3-[(2-chlorophenyl)methyl-(3-oxobutan-2-yl)amino]propanoic acid
SMILESCC(=O)C(C)N(CCC(=O)O)Cc1ccccc1Cl
InChIInChI=1S/C14H18ClNO3/c1-10(11(2)17)16(8-7-14(18)19)9-12-5-3-4-6-13(12)15/h3-6,10H,7-9H2,1-2H3,(H,18,19)
InChIKeyXWNLDVYPTSDOQA-UHFFFAOYSA-N
MW283.75 g/mol
LogP2.59
Rot. Bonds7

About 3-[(2-chlorophenyl)methyl-(3-oxobutan-2-yl)amino]propanoic acid

3-[(2-chlorophenyl)methyl-(3-oxobutan-2-yl)amino]propanoic acid (PubChem CID 82329344) has the molecular formula C14H18ClNO3 and a molecular weight of 283.75 g/mol. Its IUPAC name is 3-[(2-chlorophenyl)methyl-(3-oxobutan-2-yl)amino]propanoic acid.

Molecular Properties

Compound Name3-[(2-chlorophenyl)methyl-(3-oxobutan-2-yl)amino]propanoic acid
PubChem CID82329344
Molecular FormulaC14H18ClNO3
Molecular Weight283.75 g/mol
Exact Mass283.10
IUPAC Name3-[(2-chlorophenyl)methyl-(3-oxobutan-2-yl)amino]propanoic acid
SMILESCC(=O)C(C)N(CCC(=O)O)Cc1ccccc1Cl
InChIInChI=1S/C14H18ClNO3/c1-10(11(2)17)16(8-7-14(18)19)9-12-5-3-4-6-13(12)15/h3-6,10H,7-9H2,1-2H3,(H,18,19)
InChIKeyXWNLDVYPTSDOQA-UHFFFAOYSA-N
XLogP2.59
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.75
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(2,3-dichlorophenyl)methyl-propan-2-ylamino]propanoic acid
CID 65057352
3-[3-oxobutan-2-yl(pyridin-2-ylmethyl)amino]propanoic acid
CID 82329316
3-[[(2-chlorophenyl)methyl-methylcarbamoyl]-methylamino]propanoic acid
CID 61415066
3-[(2-chlorophenyl)methyl-(2-methylprop-2-enyl)amino]propanoic acid
CID 82329777
3-[(2-chlorophenyl)methyl-(3-methylbut-2-enoyl)amino]propanoic acid
CID 82326207
3-[(2-ethylphenyl)methyl-propan-2-ylamino]propanoic acid
CID 65057399
3-[ethyl(3-oxobutan-2-yl)amino]propanoic acid
CID 82329294
4-[acetyl-[(2-chlorophenyl)methyl]amino]butanoic acid
CID 39369198
4-[[2-(2-chlorophenyl)acetyl]-propan-2-ylamino]butanoic acid
CID 60825695
(2S)-2-[(2-chlorophenyl)methyl-methylamino]propanamide
CID 8541703
3-[(2-methoxyphenyl)methyl-propan-2-ylamino]propanoic acid
CID 60833930
3-[(2-chlorophenyl)methyl-prop-2-enylamino]propanoic acid
CID 82328005

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chlorophenyl)methyl-(3-oxobutan-2-yl)amino]propanoic acid?
The IUPAC name of 3-[(2-chlorophenyl)methyl-(3-oxobutan-2-yl)amino]propanoic acid (CID 82329344) is 3-[(2-chlorophenyl)methyl-(3-oxobutan-2-yl)amino]propanoic acid.
What is the SMILES notation for 3-[(2-chlorophenyl)methyl-(3-oxobutan-2-yl)amino]propanoic acid?
The canonical SMILES for 3-[(2-chlorophenyl)methyl-(3-oxobutan-2-yl)amino]propanoic acid is CC(=O)C(C)N(CCC(=O)O)Cc1ccccc1Cl.
What is the InChIKey of 3-[(2-chlorophenyl)methyl-(3-oxobutan-2-yl)amino]propanoic acid?
The InChIKey is XWNLDVYPTSDOQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO3/c1-10(11(2)17)16(8-7-14(18)19)9-12-5-3-4-6-13(12)15/h3-6,10H,7-9H2,1-2H3,(H,18,19).
What are the key properties of 3-[(2-chlorophenyl)methyl-(3-oxobutan-2-yl)amino]propanoic acid?
3-[(2-chlorophenyl)methyl-(3-oxobutan-2-yl)amino]propanoic acid has a molecular weight of 283.75 g/mol, XLogP of 2.59, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chlorophenyl)methyl-(3-oxobutan-2-yl)amino]propanoic acid is sourced from PubChem (CID 82329344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).