3-[[2-(2-chloro-3-methylphenyl)acetyl]-methylamino]-2-methylpropanoic acid

C14H18ClNO3 — CID 122111534

IUPAC3-[[2-(2-chloro-3-methylphenyl)acetyl]-methylamino]-2-methylpropanoic acid
SMILESCc1cccc(CC(=O)N(C)CC(C)C(=O)O)c1Cl
InChIInChI=1S/C14H18ClNO3/c1-9-5-4-6-11(13(9)15)7-12(17)16(3)8-10(2)14(18)19/h4-6,10H,7-8H2,1-3H3,(H,18,19)
InChIKeyUEEVDXUXKUCNSV-UHFFFAOYSA-N
MW283.75 g/mol
LogP2.37
Rot. Bonds5

About 3-[[2-(2-chloro-3-methylphenyl)acetyl]-methylamino]-2-methylpropanoic acid

3-[[2-(2-chloro-3-methylphenyl)acetyl]-methylamino]-2-methylpropanoic acid (PubChem CID 122111534) has the molecular formula C14H18ClNO3 and a molecular weight of 283.75 g/mol. Its IUPAC name is 3-[[2-(2-chloro-3-methylphenyl)acetyl]-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[[2-(2-chloro-3-methylphenyl)acetyl]-methylamino]-2-methylpropanoic acid
PubChem CID122111534
Molecular FormulaC14H18ClNO3
Molecular Weight283.75 g/mol
Exact Mass283.10
IUPAC Name3-[[2-(2-chloro-3-methylphenyl)acetyl]-methylamino]-2-methylpropanoic acid
SMILESCc1cccc(CC(=O)N(C)CC(C)C(=O)O)c1Cl
InChIInChI=1S/C14H18ClNO3/c1-9-5-4-6-11(13(9)15)7-12(17)16(3)8-10(2)14(18)19/h4-6,10H,7-8H2,1-3H3,(H,18,19)
InChIKeyUEEVDXUXKUCNSV-UHFFFAOYSA-N
XLogP2.37
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.75
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-methyl-3-[methyl-[2-(4-methyl-1H-indol-3-yl)acetyl]amino]propanoic acid
CID 119228729
2-methyl-3-[methyl-[2-(2-propan-2-yloxyphenyl)acetyl]amino]propanoic acid
CID 119228442
(2R)-3-[[2-(2,4-difluorophenyl)acetyl]-methylamino]-2-methylpropanoic acid
CID 124517356
2-methyl-3-[methyl-[2-(2-methylphenyl)ethylcarbamoyl]amino]propanoic acid
CID 79757557
1-(2-chloro-3-methylphenyl)propan-2-one
CID 67126230
2-methyl-3-[methyl-[2-(2,4,5-trifluorophenyl)acetyl]amino]propanoic acid
CID 122111592
(2S)-3-[3-(2,4-dimethylphenyl)propanoyl-methylamino]-2-methylpropanoic acid
CID 97324500
3-[[2-(4-methoxy-1H-indol-3-yl)acetyl]-methylamino]-2-methylpropanoic acid
CID 120524391
2-methyl-3-[methyl-[2-[(2-methylphenyl)methoxy]benzoyl]amino]propanoic acid
CID 122111976
3-[[2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]-methylamino]-2-methylpropanoic acid
CID 119227970
3-[2-[(2,3-dichlorobenzoyl)amino]propanoyl-methylamino]-2-methylpropanoic acid
CID 119228702
3-[[2-(5-bromothiophen-2-yl)acetyl]-methylamino]-2-methylpropanoic acid
CID 119228438

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2-chloro-3-methylphenyl)acetyl]-methylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[[2-(2-chloro-3-methylphenyl)acetyl]-methylamino]-2-methylpropanoic acid (CID 122111534) is 3-[[2-(2-chloro-3-methylphenyl)acetyl]-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[[2-(2-chloro-3-methylphenyl)acetyl]-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[[2-(2-chloro-3-methylphenyl)acetyl]-methylamino]-2-methylpropanoic acid is Cc1cccc(CC(=O)N(C)CC(C)C(=O)O)c1Cl.
What is the InChIKey of 3-[[2-(2-chloro-3-methylphenyl)acetyl]-methylamino]-2-methylpropanoic acid?
The InChIKey is UEEVDXUXKUCNSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO3/c1-9-5-4-6-11(13(9)15)7-12(17)16(3)8-10(2)14(18)19/h4-6,10H,7-8H2,1-3H3,(H,18,19).
What are the key properties of 3-[[2-(2-chloro-3-methylphenyl)acetyl]-methylamino]-2-methylpropanoic acid?
3-[[2-(2-chloro-3-methylphenyl)acetyl]-methylamino]-2-methylpropanoic acid has a molecular weight of 283.75 g/mol, XLogP of 2.37, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2-chloro-3-methylphenyl)acetyl]-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 122111534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).