3-[[2-(3-fluoro-4-methylanilino)-2-oxoethyl]-propan-2-ylamino]propanoic acid

C15H21FN2O3 — CID 60835214

IUPAC3-[[2-(3-fluoro-4-methylanilino)-2-oxoethyl]-propan-2-ylamino]propanoic acid
SMILESCc1ccc(NC(=O)CN(CCC(=O)O)C(C)C)cc1F
InChIInChI=1S/C15H21FN2O3/c1-10(2)18(7-6-15(20)21)9-14(19)17-12-5-4-11(3)13(16)8-12/h4-5,8,10H,6-7,9H2,1-3H3,(H,17,19)(H,20,21)
InChIKeyZRMLYHHTSDMWSI-UHFFFAOYSA-N
MW296.34 g/mol
LogP2.26
Rot. Bonds7

About 3-[[2-(3-fluoro-4-methylanilino)-2-oxoethyl]-propan-2-ylamino]propanoic acid

3-[[2-(3-fluoro-4-methylanilino)-2-oxoethyl]-propan-2-ylamino]propanoic acid (PubChem CID 60835214) has the molecular formula C15H21FN2O3 and a molecular weight of 296.34 g/mol. Its IUPAC name is 3-[[2-(3-fluoro-4-methylanilino)-2-oxoethyl]-propan-2-ylamino]propanoic acid.

Molecular Properties

Compound Name3-[[2-(3-fluoro-4-methylanilino)-2-oxoethyl]-propan-2-ylamino]propanoic acid
PubChem CID60835214
Molecular FormulaC15H21FN2O3
Molecular Weight296.34 g/mol
Exact Mass296.15
IUPAC Name3-[[2-(3-fluoro-4-methylanilino)-2-oxoethyl]-propan-2-ylamino]propanoic acid
SMILESCc1ccc(NC(=O)CN(CCC(=O)O)C(C)C)cc1F
InChIInChI=1S/C15H21FN2O3/c1-10(2)18(7-6-15(20)21)9-14(19)17-12-5-4-11(3)13(16)8-12/h4-5,8,10H,6-7,9H2,1-3H3,(H,17,19)(H,20,21)
InChIKeyZRMLYHHTSDMWSI-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

N-(3-fluoro-4-methylphenyl)-2-[3-hydroxypropyl(propan-2-yl)amino]acetamide
CID 62021403
2-[butan-2-yl-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]amino]acetic acid
CID 60834710
3-[[2-(4-methylanilino)-2-oxoethyl]-propan-2-ylamino]propanoic acid
CID 60840513
3-[[2-(4-chloroanilino)-2-oxoethyl]-propan-2-ylamino]propanoic acid
CID 60840352
3-[[2-(5-fluoro-2-methylanilino)-2-oxoethyl]-propan-2-ylamino]propanoic acid
CID 60835213
3-[[2-(4-bromoanilino)-2-oxoethyl]-propan-2-ylamino]propanoic acid
CID 60838316
2-[[2-(3-fluoro-4-methylanilino)-2-oxoethyl]-methylamino]acetic acid
CID 43442693
3-[[2-(5-chloro-2-methylanilino)-2-oxoethyl]-propan-2-ylamino]propanoic acid
CID 60840518
N-(3,4-dimethylphenyl)-2-[2-hydroxyethyl(propan-2-yl)amino]acetamide
CID 60692795
N-(3,4-difluorophenyl)-2-[3-hydroxypropyl(propan-2-yl)amino]acetamide
CID 62022595
2-[[2-(3-fluoro-4-methylanilino)-2-oxoethyl]-methylamino]propanoic acid;hydrochloride
CID 119913099
4-[[2-(4-methylanilino)-2-oxoethyl]-propan-2-ylamino]butanoic acid
CID 60834743

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(3-fluoro-4-methylanilino)-2-oxoethyl]-propan-2-ylamino]propanoic acid?
The IUPAC name of 3-[[2-(3-fluoro-4-methylanilino)-2-oxoethyl]-propan-2-ylamino]propanoic acid (CID 60835214) is 3-[[2-(3-fluoro-4-methylanilino)-2-oxoethyl]-propan-2-ylamino]propanoic acid.
What is the SMILES notation for 3-[[2-(3-fluoro-4-methylanilino)-2-oxoethyl]-propan-2-ylamino]propanoic acid?
The canonical SMILES for 3-[[2-(3-fluoro-4-methylanilino)-2-oxoethyl]-propan-2-ylamino]propanoic acid is Cc1ccc(NC(=O)CN(CCC(=O)O)C(C)C)cc1F.
What is the InChIKey of 3-[[2-(3-fluoro-4-methylanilino)-2-oxoethyl]-propan-2-ylamino]propanoic acid?
The InChIKey is ZRMLYHHTSDMWSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN2O3/c1-10(2)18(7-6-15(20)21)9-14(19)17-12-5-4-11(3)13(16)8-12/h4-5,8,10H,6-7,9H2,1-3H3,(H,17,19)(H,20,21).
What are the key properties of 3-[[2-(3-fluoro-4-methylanilino)-2-oxoethyl]-propan-2-ylamino]propanoic acid?
3-[[2-(3-fluoro-4-methylanilino)-2-oxoethyl]-propan-2-ylamino]propanoic 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 3-[[2-(3-fluoro-4-methylanilino)-2-oxoethyl]-propan-2-ylamino]propanoic acid is sourced from PubChem (CID 60835214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).