2-[butan-2-yl-[(3-chloro-4-fluorophenyl)methylcarbamoyl]amino]acetic acid

C14H18ClFN2O3 — CID 62533443

IUPAC2-[butan-2-yl-[(3-chloro-4-fluorophenyl)methylcarbamoyl]amino]acetic acid
SMILESCCC(C)N(CC(=O)O)C(=O)NCc1ccc(F)c(Cl)c1
InChIInChI=1S/C14H18ClFN2O3/c1-3-9(2)18(8-13(19)20)14(21)17-7-10-4-5-12(16)11(15)6-10/h4-6,9H,3,7-8H2,1-2H3,(H,17,21)(H,19,20)
InChIKeyARYGFJOXHMGQOU-UHFFFAOYSA-N
MW316.76 g/mol
LogP2.87
Rot. Bonds6

About 2-[butan-2-yl-[(3-chloro-4-fluorophenyl)methylcarbamoyl]amino]acetic acid

2-[butan-2-yl-[(3-chloro-4-fluorophenyl)methylcarbamoyl]amino]acetic acid (PubChem CID 62533443) has the molecular formula C14H18ClFN2O3 and a molecular weight of 316.76 g/mol. Its IUPAC name is 2-[butan-2-yl-[(3-chloro-4-fluorophenyl)methylcarbamoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[butan-2-yl-[(3-chloro-4-fluorophenyl)methylcarbamoyl]amino]acetic acid
PubChem CID62533443
Molecular FormulaC14H18ClFN2O3
Molecular Weight316.76 g/mol
Exact Mass316.10
IUPAC Name2-[butan-2-yl-[(3-chloro-4-fluorophenyl)methylcarbamoyl]amino]acetic acid
SMILESCCC(C)N(CC(=O)O)C(=O)NCc1ccc(F)c(Cl)c1
InChIInChI=1S/C14H18ClFN2O3/c1-3-9(2)18(8-13(19)20)14(21)17-7-10-4-5-12(16)11(15)6-10/h4-6,9H,3,7-8H2,1-2H3,(H,17,21)(H,19,20)
InChIKeyARYGFJOXHMGQOU-UHFFFAOYSA-N
XLogP2.87
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.76
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[butan-2-yl-[(3-chloro-4-fluorophenyl)methylcarbamoyl]amino]acetic acid?
The IUPAC name of 2-[butan-2-yl-[(3-chloro-4-fluorophenyl)methylcarbamoyl]amino]acetic acid (CID 62533443) is 2-[butan-2-yl-[(3-chloro-4-fluorophenyl)methylcarbamoyl]amino]acetic acid.
What is the SMILES notation for 2-[butan-2-yl-[(3-chloro-4-fluorophenyl)methylcarbamoyl]amino]acetic acid?
The canonical SMILES for 2-[butan-2-yl-[(3-chloro-4-fluorophenyl)methylcarbamoyl]amino]acetic acid is CCC(C)N(CC(=O)O)C(=O)NCc1ccc(F)c(Cl)c1.
What is the InChIKey of 2-[butan-2-yl-[(3-chloro-4-fluorophenyl)methylcarbamoyl]amino]acetic acid?
The InChIKey is ARYGFJOXHMGQOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClFN2O3/c1-3-9(2)18(8-13(19)20)14(21)17-7-10-4-5-12(16)11(15)6-10/h4-6,9H,3,7-8H2,1-2H3,(H,17,21)(H,19,20).
What are the key properties of 2-[butan-2-yl-[(3-chloro-4-fluorophenyl)methylcarbamoyl]amino]acetic acid?
2-[butan-2-yl-[(3-chloro-4-fluorophenyl)methylcarbamoyl]amino]acetic acid has a molecular weight of 316.76 g/mol, XLogP of 2.87, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[butan-2-yl-[(3-chloro-4-fluorophenyl)methylcarbamoyl]amino]acetic acid is sourced from PubChem (CID 62533443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).