2-[butan-2-yl-[(2-chloro-5-fluorophenyl)carbamoyl]amino]acetic acid

C13H16ClFN2O3 — CID 107530003

IUPAC2-[butan-2-yl-[(2-chloro-5-fluorophenyl)carbamoyl]amino]acetic acid
SMILESCCC(C)N(CC(=O)O)C(=O)Nc1cc(F)ccc1Cl
InChIInChI=1S/C13H16ClFN2O3/c1-3-8(2)17(7-12(18)19)13(20)16-11-6-9(15)4-5-10(11)14/h4-6,8H,3,7H2,1-2H3,(H,16,20)(H,18,19)
InChIKeyRIVBTZAHXLIEMW-UHFFFAOYSA-N
MW302.73 g/mol
LogP3.20
Rot. Bonds5

About 2-[butan-2-yl-[(2-chloro-5-fluorophenyl)carbamoyl]amino]acetic acid

2-[butan-2-yl-[(2-chloro-5-fluorophenyl)carbamoyl]amino]acetic acid (PubChem CID 107530003) has the molecular formula C13H16ClFN2O3 and a molecular weight of 302.73 g/mol. Its IUPAC name is 2-[butan-2-yl-[(2-chloro-5-fluorophenyl)carbamoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[butan-2-yl-[(2-chloro-5-fluorophenyl)carbamoyl]amino]acetic acid
PubChem CID107530003
Molecular FormulaC13H16ClFN2O3
Molecular Weight302.73 g/mol
Exact Mass302.08
IUPAC Name2-[butan-2-yl-[(2-chloro-5-fluorophenyl)carbamoyl]amino]acetic acid
SMILESCCC(C)N(CC(=O)O)C(=O)Nc1cc(F)ccc1Cl
InChIInChI=1S/C13H16ClFN2O3/c1-3-8(2)17(7-12(18)19)13(20)16-11-6-9(15)4-5-10(11)14/h4-6,8H,3,7H2,1-2H3,(H,16,20)(H,18,19)
InChIKeyRIVBTZAHXLIEMW-UHFFFAOYSA-N
XLogP3.20
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 ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[butan-2-yl-[(2,4-dichlorophenyl)carbamoyl]amino]acetic acid
CID 61181038
2-[butan-2-yl-[(4-fluorophenyl)carbamoyl]amino]acetic acid
CID 60828601
3-[(2-chloro-5-fluorophenyl)carbamoyl-methylamino]-2-methylpropanoic acid
CID 107530124
2-[butan-2-yl-[(5-chloro-2-methoxyphenyl)carbamoyl]amino]acetic acid
CID 61184960
2-[butan-2-yl-[(2,4-dimethylphenyl)carbamoyl]amino]acetic acid
CID 61188375
2-[(4-fluoro-2-iodophenyl)carbamoyl-propan-2-ylamino]acetic acid
CID 79766999
3-[tert-butyl-[(2-chloro-5-fluorophenyl)carbamoyl]amino]propanoic acid
CID 107529783
3-(2-chloro-5-fluorophenyl)-1-ethyl-1-(2-hydroxyethyl)urea
CID 110930823
2-[(2-chloro-4-fluorophenyl)carbamoyl-(2-methylpropyl)amino]acetic acid
CID 63065952
2-[(2-bromo-4,6-difluorophenyl)carbamoyl-butan-2-ylamino]acetic acid
CID 61196347
N-(2-chloro-5-fluorophenyl)acetamide
CID 102458235
2-[butan-2-yl-(2,4-difluorobenzoyl)amino]acetic acid
CID 54925865

Frequently Asked Questions

What is the IUPAC name of 2-[butan-2-yl-[(2-chloro-5-fluorophenyl)carbamoyl]amino]acetic acid?
The IUPAC name of 2-[butan-2-yl-[(2-chloro-5-fluorophenyl)carbamoyl]amino]acetic acid (CID 107530003) is 2-[butan-2-yl-[(2-chloro-5-fluorophenyl)carbamoyl]amino]acetic acid.
What is the SMILES notation for 2-[butan-2-yl-[(2-chloro-5-fluorophenyl)carbamoyl]amino]acetic acid?
The canonical SMILES for 2-[butan-2-yl-[(2-chloro-5-fluorophenyl)carbamoyl]amino]acetic acid is CCC(C)N(CC(=O)O)C(=O)Nc1cc(F)ccc1Cl.
What is the InChIKey of 2-[butan-2-yl-[(2-chloro-5-fluorophenyl)carbamoyl]amino]acetic acid?
The InChIKey is RIVBTZAHXLIEMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClFN2O3/c1-3-8(2)17(7-12(18)19)13(20)16-11-6-9(15)4-5-10(11)14/h4-6,8H,3,7H2,1-2H3,(H,16,20)(H,18,19).
What are the key properties of 2-[butan-2-yl-[(2-chloro-5-fluorophenyl)carbamoyl]amino]acetic acid?
2-[butan-2-yl-[(2-chloro-5-fluorophenyl)carbamoyl]amino]acetic acid has a molecular weight of 302.73 g/mol, XLogP of 3.20, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[butan-2-yl-[(2-chloro-5-fluorophenyl)carbamoyl]amino]acetic acid is sourced from PubChem (CID 107530003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).