2-[butan-2-yl-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]amino]acetic acid

C15H21FN2O3 — CID 60834710

IUPAC2-[butan-2-yl-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]amino]acetic acid
SMILESCCC(C)N(CC(=O)O)CC(=O)Nc1ccc(C)c(F)c1
InChIInChI=1S/C15H21FN2O3/c1-4-11(3)18(9-15(20)21)8-14(19)17-12-6-5-10(2)13(16)7-12/h5-7,11H,4,8-9H2,1-3H3,(H,17,19)(H,20,21)
InChIKeyDLEACPTZWUZOLS-UHFFFAOYSA-N
MW296.34 g/mol
LogP2.26
Rot. Bonds7

About 2-[butan-2-yl-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]amino]acetic acid

2-[butan-2-yl-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]amino]acetic acid (PubChem CID 60834710) has the molecular formula C15H21FN2O3 and a molecular weight of 296.34 g/mol. Its IUPAC name is 2-[butan-2-yl-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]amino]acetic acid.

Molecular Properties

Compound Name2-[butan-2-yl-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]amino]acetic acid
PubChem CID60834710
Molecular FormulaC15H21FN2O3
Molecular Weight296.34 g/mol
Exact Mass296.15
IUPAC Name2-[butan-2-yl-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]amino]acetic acid
SMILESCCC(C)N(CC(=O)O)CC(=O)Nc1ccc(C)c(F)c1
InChIInChI=1S/C15H21FN2O3/c1-4-11(3)18(9-15(20)21)8-14(19)17-12-6-5-10(2)13(16)7-12/h5-7,11H,4,8-9H2,1-3H3,(H,17,19)(H,20,21)
InChIKeyDLEACPTZWUZOLS-UHFFFAOYSA-N
XLogP2.26
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.34
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[butan-2-yl-[2-(4-fluoroanilino)-2-oxoethyl]amino]acetic acid
CID 60832948
3-[[2-(3-fluoro-4-methylanilino)-2-oxoethyl]-propan-2-ylamino]propanoic acid
CID 60835214
2-[[2-(3-fluoro-4-methylanilino)-2-oxoethyl]-methylamino]acetic acid
CID 43442693
2-[butan-2-yl-[2-(4-ethylanilino)-2-oxoethyl]amino]acetic acid
CID 60833576
N-(3-fluoro-4-methylphenyl)-2-[3-hydroxypropyl(propan-2-yl)amino]acetamide
CID 62021403
2-[[2-(3-fluoro-4-methylanilino)-2-oxoethyl]-methylamino]propanoic acid;hydrochloride
CID 119913099
2-[cyclopropyl-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]amino]acetic acid
CID 60834048
2-[butan-2-yl-[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]amino]acetic acid
CID 60834067
2-[ethyl-[2-(4-methoxyanilino)-2-oxoethyl]amino]-N-(3-fluoro-4-methylphenyl)propanamide
CID 18094701
N-(3-fluoro-4-methylphenyl)-2-[2-hydroxyethyl(methyl)amino]acetamide
CID 60683583
2-[[2-(3-fluoroanilino)-2-oxoethyl]-propan-2-ylamino]acetic acid
CID 60838270
2-[[2-(3,4-dichloroanilino)-2-oxoethyl]-propan-2-ylamino]acetic acid
CID 60838290

Frequently Asked Questions

What is the IUPAC name of 2-[butan-2-yl-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]amino]acetic acid?
The IUPAC name of 2-[butan-2-yl-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]amino]acetic acid (CID 60834710) is 2-[butan-2-yl-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]amino]acetic acid.
What is the SMILES notation for 2-[butan-2-yl-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]amino]acetic acid?
The canonical SMILES for 2-[butan-2-yl-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]amino]acetic acid is CCC(C)N(CC(=O)O)CC(=O)Nc1ccc(C)c(F)c1.
What is the InChIKey of 2-[butan-2-yl-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]amino]acetic acid?
The InChIKey is DLEACPTZWUZOLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN2O3/c1-4-11(3)18(9-15(20)21)8-14(19)17-12-6-5-10(2)13(16)7-12/h5-7,11H,4,8-9H2,1-3H3,(H,17,19)(H,20,21).
What are the key properties of 2-[butan-2-yl-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]amino]acetic acid?
2-[butan-2-yl-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]amino]acetic acid has a molecular weight of 296.34 g/mol, XLogP of 2.26, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[butan-2-yl-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]amino]acetic acid is sourced from PubChem (CID 60834710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).