2-[(3-chloro-4-fluorophenyl)methylcarbamoyl-propan-2-ylamino]acetic acid

C13H16ClFN2O3 — CID 62533112

IUPAC2-[(3-chloro-4-fluorophenyl)methylcarbamoyl-propan-2-ylamino]acetic acid
SMILESCC(C)N(CC(=O)O)C(=O)NCc1ccc(F)c(Cl)c1
InChIInChI=1S/C13H16ClFN2O3/c1-8(2)17(7-12(18)19)13(20)16-6-9-3-4-11(15)10(14)5-9/h3-5,8H,6-7H2,1-2H3,(H,16,20)(H,18,19)
InChIKeyLJDZEJOFXWKQPB-UHFFFAOYSA-N
MW302.73 g/mol
LogP2.48
Rot. Bonds5

About 2-[(3-chloro-4-fluorophenyl)methylcarbamoyl-propan-2-ylamino]acetic acid

2-[(3-chloro-4-fluorophenyl)methylcarbamoyl-propan-2-ylamino]acetic acid (PubChem CID 62533112) has the molecular formula C13H16ClFN2O3 and a molecular weight of 302.73 g/mol. Its IUPAC name is 2-[(3-chloro-4-fluorophenyl)methylcarbamoyl-propan-2-ylamino]acetic acid.

Molecular Properties

Compound Name2-[(3-chloro-4-fluorophenyl)methylcarbamoyl-propan-2-ylamino]acetic acid
PubChem CID62533112
Molecular FormulaC13H16ClFN2O3
Molecular Weight302.73 g/mol
Exact Mass302.08
IUPAC Name2-[(3-chloro-4-fluorophenyl)methylcarbamoyl-propan-2-ylamino]acetic acid
SMILESCC(C)N(CC(=O)O)C(=O)NCc1ccc(F)c(Cl)c1
InChIInChI=1S/C13H16ClFN2O3/c1-8(2)17(7-12(18)19)13(20)16-6-9-3-4-11(15)10(14)5-9/h3-5,8H,6-7H2,1-2H3,(H,16,20)(H,18,19)
InChIKeyLJDZEJOFXWKQPB-UHFFFAOYSA-N
XLogP2.48
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 ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-4-fluorophenyl)methylcarbamoyl-propan-2-ylamino]acetic acid?
The IUPAC name of 2-[(3-chloro-4-fluorophenyl)methylcarbamoyl-propan-2-ylamino]acetic acid (CID 62533112) is 2-[(3-chloro-4-fluorophenyl)methylcarbamoyl-propan-2-ylamino]acetic acid.
What is the SMILES notation for 2-[(3-chloro-4-fluorophenyl)methylcarbamoyl-propan-2-ylamino]acetic acid?
The canonical SMILES for 2-[(3-chloro-4-fluorophenyl)methylcarbamoyl-propan-2-ylamino]acetic acid is CC(C)N(CC(=O)O)C(=O)NCc1ccc(F)c(Cl)c1.
What is the InChIKey of 2-[(3-chloro-4-fluorophenyl)methylcarbamoyl-propan-2-ylamino]acetic acid?
The InChIKey is LJDZEJOFXWKQPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClFN2O3/c1-8(2)17(7-12(18)19)13(20)16-6-9-3-4-11(15)10(14)5-9/h3-5,8H,6-7H2,1-2H3,(H,16,20)(H,18,19).
What are the key properties of 2-[(3-chloro-4-fluorophenyl)methylcarbamoyl-propan-2-ylamino]acetic acid?
2-[(3-chloro-4-fluorophenyl)methylcarbamoyl-propan-2-ylamino]acetic acid has a molecular weight of 302.73 g/mol, XLogP of 2.48, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-4-fluorophenyl)methylcarbamoyl-propan-2-ylamino]acetic acid is sourced from PubChem (CID 62533112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).