3-[(2-chloro-5-fluorophenyl)carbamoyl-methylamino]-2-methylpropanoic acid

C12H14ClFN2O3 — CID 107530124

IUPAC3-[(2-chloro-5-fluorophenyl)carbamoyl-methylamino]-2-methylpropanoic acid
SMILESCC(CN(C)C(=O)Nc1cc(F)ccc1Cl)C(=O)O
InChIInChI=1S/C12H14ClFN2O3/c1-7(11(17)18)6-16(2)12(19)15-10-5-8(14)3-4-9(10)13/h3-5,7H,6H2,1-2H3,(H,15,19)(H,17,18)
InChIKeyICDWADSGUAYIMZ-UHFFFAOYSA-N
MW288.71 g/mol
LogP2.66
Rot. Bonds4

About 3-[(2-chloro-5-fluorophenyl)carbamoyl-methylamino]-2-methylpropanoic acid

3-[(2-chloro-5-fluorophenyl)carbamoyl-methylamino]-2-methylpropanoic acid (PubChem CID 107530124) has the molecular formula C12H14ClFN2O3 and a molecular weight of 288.71 g/mol. Its IUPAC name is 3-[(2-chloro-5-fluorophenyl)carbamoyl-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(2-chloro-5-fluorophenyl)carbamoyl-methylamino]-2-methylpropanoic acid
PubChem CID107530124
Molecular FormulaC12H14ClFN2O3
Molecular Weight288.71 g/mol
Exact Mass288.07
IUPAC Name3-[(2-chloro-5-fluorophenyl)carbamoyl-methylamino]-2-methylpropanoic acid
SMILESCC(CN(C)C(=O)Nc1cc(F)ccc1Cl)C(=O)O
InChIInChI=1S/C12H14ClFN2O3/c1-7(11(17)18)6-16(2)12(19)15-10-5-8(14)3-4-9(10)13/h3-5,7H,6H2,1-2H3,(H,15,19)(H,17,18)
InChIKeyICDWADSGUAYIMZ-UHFFFAOYSA-N
XLogP2.66
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.71
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(2-bromo-4-fluorophenyl)carbamoyl-methylamino]-2-methylpropanoic acid
CID 55007174
3-(2-chloro-5-fluoroanilino)-2-methylpropanoic acid
CID 107528138
2-[butan-2-yl-[(2-chloro-5-fluorophenyl)carbamoyl]amino]acetic acid
CID 107530003
3-[(5-chloro-2-propan-2-ylsulfanylphenyl)carbamoyl-methylamino]-2-methylpropanoic acid
CID 122079558
N-(2-chloro-5-fluorophenyl)acetamide
CID 102458235
3-[(5-bromo-2-methylphenyl)carbamoyl-methylamino]-2-methylpropanoic acid
CID 55007474
3-[[2,4-di(propan-2-yl)phenyl]carbamoyl-methylamino]-2-methylpropanoic acid
CID 122075662
3-[(4-bromo-2,6-difluorophenyl)carbamoyl-methylamino]-2-methylpropanoic acid
CID 65498833
3-[tert-butyl-[(2-chloro-5-fluorophenyl)carbamoyl]amino]propanoic acid
CID 107529783
3-[(3-fluorophenyl)methylcarbamoyl-methylamino]-2-methylpropanoic acid
CID 55007271
3-(2-chloro-5-fluorophenyl)-1-ethyl-1-(2-hydroxyethyl)urea
CID 110930823
3-[[1-(2,4-difluorophenyl)cyclopentyl]methylcarbamoyl-methylamino]-2-methylpropanoic acid
CID 122010799

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-5-fluorophenyl)carbamoyl-methylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[(2-chloro-5-fluorophenyl)carbamoyl-methylamino]-2-methylpropanoic acid (CID 107530124) is 3-[(2-chloro-5-fluorophenyl)carbamoyl-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[(2-chloro-5-fluorophenyl)carbamoyl-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[(2-chloro-5-fluorophenyl)carbamoyl-methylamino]-2-methylpropanoic acid is CC(CN(C)C(=O)Nc1cc(F)ccc1Cl)C(=O)O.
What is the InChIKey of 3-[(2-chloro-5-fluorophenyl)carbamoyl-methylamino]-2-methylpropanoic acid?
The InChIKey is ICDWADSGUAYIMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClFN2O3/c1-7(11(17)18)6-16(2)12(19)15-10-5-8(14)3-4-9(10)13/h3-5,7H,6H2,1-2H3,(H,15,19)(H,17,18).
What are the key properties of 3-[(2-chloro-5-fluorophenyl)carbamoyl-methylamino]-2-methylpropanoic acid?
3-[(2-chloro-5-fluorophenyl)carbamoyl-methylamino]-2-methylpropanoic acid has a molecular weight of 288.71 g/mol, XLogP of 2.66, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-5-fluorophenyl)carbamoyl-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 107530124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).