2-[(3-fluoro-5-methylbenzoyl)-propan-2-ylamino]acetic acid

C13H16FNO3 — CID 112700735

IUPAC2-[(3-fluoro-5-methylbenzoyl)-propan-2-ylamino]acetic acid
SMILESCc1cc(F)cc(C(=O)N(CC(=O)O)C(C)C)c1
InChIInChI=1S/C13H16FNO3/c1-8(2)15(7-12(16)17)13(18)10-4-9(3)5-11(14)6-10/h4-6,8H,7H2,1-3H3,(H,16,17)
InChIKeyGCQBXAXFNBIMMP-UHFFFAOYSA-N
MW253.27 g/mol
LogP2.07
Rot. Bonds4

About 2-[(3-fluoro-5-methylbenzoyl)-propan-2-ylamino]acetic acid

2-[(3-fluoro-5-methylbenzoyl)-propan-2-ylamino]acetic acid (PubChem CID 112700735) has the molecular formula C13H16FNO3 and a molecular weight of 253.27 g/mol. Its IUPAC name is 2-[(3-fluoro-5-methylbenzoyl)-propan-2-ylamino]acetic acid.

Molecular Properties

Compound Name2-[(3-fluoro-5-methylbenzoyl)-propan-2-ylamino]acetic acid
PubChem CID112700735
Molecular FormulaC13H16FNO3
Molecular Weight253.27 g/mol
Exact Mass253.11
IUPAC Name2-[(3-fluoro-5-methylbenzoyl)-propan-2-ylamino]acetic acid
SMILESCc1cc(F)cc(C(=O)N(CC(=O)O)C(C)C)c1
InChIInChI=1S/C13H16FNO3/c1-8(2)15(7-12(16)17)13(18)10-4-9(3)5-11(14)6-10/h4-6,8H,7H2,1-3H3,(H,16,17)
InChIKeyGCQBXAXFNBIMMP-UHFFFAOYSA-N
XLogP2.07
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.27
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(3-fluoro-5-methylphenyl)carbamoyl-propan-2-ylamino]acetic acid
CID 79049906
2-[(4-methylbenzoyl)-propan-2-ylamino]acetic acid
CID 60830660
2-[butan-2-yl-(3,5-dimethylbenzoyl)amino]acetic acid
CID 60828869
2-[benzoyl(propan-2-yl)amino]acetic acid
CID 60830657
2-[(2-fluoro-5-methylbenzoyl)-propan-2-ylamino]acetic acid
CID 62514429
3,5-difluoro-N-[2-[[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]-N-propan-2-ylbenzamide
CID 4646553
2-[butan-2-yl-(5-fluoropyridine-3-carbonyl)amino]acetic acid
CID 115755678
3,5-difluoro-N-(3-hydroxypropyl)-N-propan-2-ylbenzamide
CID 54917139
4-[(3,5-dimethylbenzoyl)-propan-2-ylamino]butanoic acid
CID 60830753
2-[(3-chloro-4-methylbenzoyl)-propan-2-ylamino]acetic acid
CID 55161786
2-[(4-fluoro-3-methoxybenzoyl)-propan-2-ylamino]acetic acid
CID 81283432
3-fluoro-5-methyl-N-(piperidin-2-ylmethyl)-N-propan-2-ylbenzamide
CID 106626366

Frequently Asked Questions

What is the IUPAC name of 2-[(3-fluoro-5-methylbenzoyl)-propan-2-ylamino]acetic acid?
The IUPAC name of 2-[(3-fluoro-5-methylbenzoyl)-propan-2-ylamino]acetic acid (CID 112700735) is 2-[(3-fluoro-5-methylbenzoyl)-propan-2-ylamino]acetic acid.
What is the SMILES notation for 2-[(3-fluoro-5-methylbenzoyl)-propan-2-ylamino]acetic acid?
The canonical SMILES for 2-[(3-fluoro-5-methylbenzoyl)-propan-2-ylamino]acetic acid is Cc1cc(F)cc(C(=O)N(CC(=O)O)C(C)C)c1.
What is the InChIKey of 2-[(3-fluoro-5-methylbenzoyl)-propan-2-ylamino]acetic acid?
The InChIKey is GCQBXAXFNBIMMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO3/c1-8(2)15(7-12(16)17)13(18)10-4-9(3)5-11(14)6-10/h4-6,8H,7H2,1-3H3,(H,16,17).
What are the key properties of 2-[(3-fluoro-5-methylbenzoyl)-propan-2-ylamino]acetic acid?
2-[(3-fluoro-5-methylbenzoyl)-propan-2-ylamino]acetic acid has a molecular weight of 253.27 g/mol, XLogP of 2.07, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-fluoro-5-methylbenzoyl)-propan-2-ylamino]acetic acid is sourced from PubChem (CID 112700735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).