2-[(3-chloro-5-fluorophenyl)carbamoyl-(2-methylpropyl)amino]acetic acid

C13H16ClFN2O3 — CID 107368719

IUPAC2-[(3-chloro-5-fluorophenyl)carbamoyl-(2-methylpropyl)amino]acetic acid
SMILESCC(C)CN(CC(=O)O)C(=O)Nc1cc(F)cc(Cl)c1
InChIInChI=1S/C13H16ClFN2O3/c1-8(2)6-17(7-12(18)19)13(20)16-11-4-9(14)3-10(15)5-11/h3-5,8H,6-7H2,1-2H3,(H,16,20)(H,18,19)
InChIKeyPLJFTUKEKDPRJW-UHFFFAOYSA-N
MW302.73 g/mol
LogP3.05
Rot. Bonds5

About 2-[(3-chloro-5-fluorophenyl)carbamoyl-(2-methylpropyl)amino]acetic acid

2-[(3-chloro-5-fluorophenyl)carbamoyl-(2-methylpropyl)amino]acetic acid (PubChem CID 107368719) has the molecular formula C13H16ClFN2O3 and a molecular weight of 302.73 g/mol. Its IUPAC name is 2-[(3-chloro-5-fluorophenyl)carbamoyl-(2-methylpropyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(3-chloro-5-fluorophenyl)carbamoyl-(2-methylpropyl)amino]acetic acid
PubChem CID107368719
Molecular FormulaC13H16ClFN2O3
Molecular Weight302.73 g/mol
Exact Mass302.08
IUPAC Name2-[(3-chloro-5-fluorophenyl)carbamoyl-(2-methylpropyl)amino]acetic acid
SMILESCC(C)CN(CC(=O)O)C(=O)Nc1cc(F)cc(Cl)c1
InChIInChI=1S/C13H16ClFN2O3/c1-8(2)6-17(7-12(18)19)13(20)16-11-4-9(14)3-10(15)5-11/h3-5,8H,6-7H2,1-2H3,(H,16,20)(H,18,19)
InChIKeyPLJFTUKEKDPRJW-UHFFFAOYSA-N
XLogP3.05
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.73
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(2-chloro-4-fluorophenyl)carbamoyl-(2-methylpropyl)amino]acetic acid
CID 63065952
2-[(2-chloro-4-methylphenyl)carbamoyl-(2-methylpropyl)amino]acetic acid
CID 63065085
2-[(3,5-dichloro-4-fluorophenyl)carbamoyl-ethylamino]acetic acid
CID 107576369
2-(3-chloro-5-fluoroanilino)propanoic acid
CID 107363833
2-[(3-ethynylphenyl)carbamoyl-(2-methylpropyl)amino]acetic acid
CID 63064191
2-[(2-chloro-4-iodophenyl)carbamoyl-(2-methylpropyl)amino]acetic acid
CID 107605798
2-[(3-fluoro-5-methylphenyl)carbamoyl-propan-2-ylamino]acetic acid
CID 79049906
2-[(2,6-dimethylphenyl)carbamoyl-(2-methylpropyl)amino]acetic acid
CID 63066316
2-[(4-chlorophenyl)methylcarbamoyl-(2-methylpropyl)amino]acetic acid
CID 63066307
2-[(1-ethylpyrazol-4-yl)carbamoyl-(2-methylpropyl)amino]acetic acid
CID 63065792
5-[(3-chloro-5-fluorophenyl)carbamoylamino]hexanoic acid
CID 107368743
propan-2-yl N-(3-chloro-5-fluorophenyl)carbamate
CID 107364692

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-5-fluorophenyl)carbamoyl-(2-methylpropyl)amino]acetic acid?
The IUPAC name of 2-[(3-chloro-5-fluorophenyl)carbamoyl-(2-methylpropyl)amino]acetic acid (CID 107368719) is 2-[(3-chloro-5-fluorophenyl)carbamoyl-(2-methylpropyl)amino]acetic acid.
What is the SMILES notation for 2-[(3-chloro-5-fluorophenyl)carbamoyl-(2-methylpropyl)amino]acetic acid?
The canonical SMILES for 2-[(3-chloro-5-fluorophenyl)carbamoyl-(2-methylpropyl)amino]acetic acid is CC(C)CN(CC(=O)O)C(=O)Nc1cc(F)cc(Cl)c1.
What is the InChIKey of 2-[(3-chloro-5-fluorophenyl)carbamoyl-(2-methylpropyl)amino]acetic acid?
The InChIKey is PLJFTUKEKDPRJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClFN2O3/c1-8(2)6-17(7-12(18)19)13(20)16-11-4-9(14)3-10(15)5-11/h3-5,8H,6-7H2,1-2H3,(H,16,20)(H,18,19).
What are the key properties of 2-[(3-chloro-5-fluorophenyl)carbamoyl-(2-methylpropyl)amino]acetic acid?
2-[(3-chloro-5-fluorophenyl)carbamoyl-(2-methylpropyl)amino]acetic acid has a molecular weight of 302.73 g/mol, XLogP of 3.05, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-5-fluorophenyl)carbamoyl-(2-methylpropyl)amino]acetic acid is sourced from PubChem (CID 107368719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).