2-[(4-carbamoyl-2-fluorophenyl)methyl-propan-2-ylamino]acetic acid

C13H17FN2O3 — CID 60839972

IUPAC2-[(4-carbamoyl-2-fluorophenyl)methyl-propan-2-ylamino]acetic acid
SMILESCC(C)N(CC(=O)O)Cc1ccc(C(N)=O)cc1F
InChIInChI=1S/C13H17FN2O3/c1-8(2)16(7-12(17)18)6-10-4-3-9(13(15)19)5-11(10)14/h3-5,8H,6-7H2,1-2H3,(H2,15,19)(H,17,18)
InChIKeyQYZVJALKHPXWOG-UHFFFAOYSA-N
MW268.29 g/mol
LogP1.22
Rot. Bonds6

About 2-[(4-carbamoyl-2-fluorophenyl)methyl-propan-2-ylamino]acetic acid

2-[(4-carbamoyl-2-fluorophenyl)methyl-propan-2-ylamino]acetic acid (PubChem CID 60839972) has the molecular formula C13H17FN2O3 and a molecular weight of 268.29 g/mol. Its IUPAC name is 2-[(4-carbamoyl-2-fluorophenyl)methyl-propan-2-ylamino]acetic acid.

Molecular Properties

Compound Name2-[(4-carbamoyl-2-fluorophenyl)methyl-propan-2-ylamino]acetic acid
PubChem CID60839972
Molecular FormulaC13H17FN2O3
Molecular Weight268.29 g/mol
Exact Mass268.12
IUPAC Name2-[(4-carbamoyl-2-fluorophenyl)methyl-propan-2-ylamino]acetic acid
SMILESCC(C)N(CC(=O)O)Cc1ccc(C(N)=O)cc1F
InChIInChI=1S/C13H17FN2O3/c1-8(2)16(7-12(17)18)6-10-4-3-9(13(15)19)5-11(10)14/h3-5,8H,6-7H2,1-2H3,(H2,15,19)(H,17,18)
InChIKeyQYZVJALKHPXWOG-UHFFFAOYSA-N
XLogP1.22
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.29
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[(2-amino-2-oxoethyl)-propan-2-ylamino]methyl]-4-fluorobenzoic acid
CID 107452238
2-[(2-bromo-4-fluorophenyl)methyl-propan-2-ylamino]acetic acid
CID 60838444
2-[(4-carbamoyl-2-fluorophenyl)methylsulfonyl]propanoic acid
CID 24711821
2-[(4-carbamoyl-2-fluorophenyl)methylamino]-3-methylbutanoic acid
CID 43468217
3-fluoro-4-[[propan-2-yl(propyl)amino]methyl]benzenecarbothioamide
CID 43269585
2-(N-butan-2-yl-4-carbamoyl-2-fluoroanilino)acetic acid
CID 54926073
4-[[(2-aminophenyl)methyl-methylamino]methyl]-3-fluorobenzamide
CID 43458579
4-[(4-carbamoyl-2-methylphenyl)methyl-propan-2-ylamino]butanoic acid
CID 114484567
3-[(2,4-difluorophenyl)methyl-propan-2-ylamino]propanoic acid
CID 55045952
4-[[ethyl(2-hydroxyethyl)amino]methyl]-3-fluorobenzamide
CID 62021395
2-[(3-fluoro-4-methylphenyl)methyl-propan-2-ylamino]acetic acid
CID 65056699
4-[(3-amino-2-methylpropyl)sulfonylmethyl]-3-fluorobenzamide
CID 81198489

Frequently Asked Questions

What is the IUPAC name of 2-[(4-carbamoyl-2-fluorophenyl)methyl-propan-2-ylamino]acetic acid?
The IUPAC name of 2-[(4-carbamoyl-2-fluorophenyl)methyl-propan-2-ylamino]acetic acid (CID 60839972) is 2-[(4-carbamoyl-2-fluorophenyl)methyl-propan-2-ylamino]acetic acid.
What is the SMILES notation for 2-[(4-carbamoyl-2-fluorophenyl)methyl-propan-2-ylamino]acetic acid?
The canonical SMILES for 2-[(4-carbamoyl-2-fluorophenyl)methyl-propan-2-ylamino]acetic acid is CC(C)N(CC(=O)O)Cc1ccc(C(N)=O)cc1F.
What is the InChIKey of 2-[(4-carbamoyl-2-fluorophenyl)methyl-propan-2-ylamino]acetic acid?
The InChIKey is QYZVJALKHPXWOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O3/c1-8(2)16(7-12(17)18)6-10-4-3-9(13(15)19)5-11(10)14/h3-5,8H,6-7H2,1-2H3,(H2,15,19)(H,17,18).
What are the key properties of 2-[(4-carbamoyl-2-fluorophenyl)methyl-propan-2-ylamino]acetic acid?
2-[(4-carbamoyl-2-fluorophenyl)methyl-propan-2-ylamino]acetic acid has a molecular weight of 268.29 g/mol, XLogP of 1.22, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-carbamoyl-2-fluorophenyl)methyl-propan-2-ylamino]acetic acid is sourced from PubChem (CID 60839972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).