3-[[2-(5-fluoro-2-methylanilino)-2-oxoethyl]-propan-2-ylamino]propanoic acid

C15H21FN2O3 — CID 60835213

IUPAC3-[[2-(5-fluoro-2-methylanilino)-2-oxoethyl]-propan-2-ylamino]propanoic acid
SMILESCc1ccc(F)cc1NC(=O)CN(CCC(=O)O)C(C)C
InChIInChI=1S/C15H21FN2O3/c1-10(2)18(7-6-15(20)21)9-14(19)17-13-8-12(16)5-4-11(13)3/h4-5,8,10H,6-7,9H2,1-3H3,(H,17,19)(H,20,21)
InChIKeyCLDWSFJSQHHSDR-UHFFFAOYSA-N
MW296.34 g/mol
LogP2.26
Rot. Bonds7

About 3-[[2-(5-fluoro-2-methylanilino)-2-oxoethyl]-propan-2-ylamino]propanoic acid

3-[[2-(5-fluoro-2-methylanilino)-2-oxoethyl]-propan-2-ylamino]propanoic acid (PubChem CID 60835213) has the molecular formula C15H21FN2O3 and a molecular weight of 296.34 g/mol. Its IUPAC name is 3-[[2-(5-fluoro-2-methylanilino)-2-oxoethyl]-propan-2-ylamino]propanoic acid.

Molecular Properties

Compound Name3-[[2-(5-fluoro-2-methylanilino)-2-oxoethyl]-propan-2-ylamino]propanoic acid
PubChem CID60835213
Molecular FormulaC15H21FN2O3
Molecular Weight296.34 g/mol
Exact Mass296.15
IUPAC Name3-[[2-(5-fluoro-2-methylanilino)-2-oxoethyl]-propan-2-ylamino]propanoic acid
SMILESCc1ccc(F)cc1NC(=O)CN(CCC(=O)O)C(C)C
InChIInChI=1S/C15H21FN2O3/c1-10(2)18(7-6-15(20)21)9-14(19)17-13-8-12(16)5-4-11(13)3/h4-5,8,10H,6-7,9H2,1-3H3,(H,17,19)(H,20,21)
InChIKeyCLDWSFJSQHHSDR-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

3-[[2-(2,5-dimethylanilino)-2-oxoethyl]-propan-2-ylamino]propanoic acid
CID 60834098
3-[[2-(5-chloro-2-methylanilino)-2-oxoethyl]-propan-2-ylamino]propanoic acid
CID 60840518
3-[[2-(3-fluoro-4-methylanilino)-2-oxoethyl]-propan-2-ylamino]propanoic acid
CID 60835214
2-[[2-(5-fluoro-2-methylanilino)-2-oxoethyl]-(2-methylpropyl)amino]acetic acid
CID 63064165
3-[[2-(4-methylanilino)-2-oxoethyl]-propan-2-ylamino]propanoic acid
CID 60840513
3-[[2-(2-bromoanilino)-2-oxoethyl]-propan-2-ylamino]propanoic acid
CID 60840353
N-(2-amino-4-fluorophenyl)-2-[propan-2-yl(propyl)amino]acetamide
CID 43269222
4-[[2-(2-fluoroanilino)-2-oxoethyl]-propan-2-ylamino]butanoic acid
CID 60834112
3-[[2-(4-bromo-2-chloroanilino)-2-oxoethyl]-propan-2-ylamino]propanoic acid
CID 60834103
5-[(5-fluoro-2-methylphenyl)carbamoylamino]hexanoic acid
CID 82844997
N-(5-fluoro-2-methylphenyl)-2-[2-hydroxyethyl(propyl)amino]acetamide
CID 60693543
2-amino-N-(5-fluoro-2-methylphenyl)acetamide
CID 24700155

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(5-fluoro-2-methylanilino)-2-oxoethyl]-propan-2-ylamino]propanoic acid?
The IUPAC name of 3-[[2-(5-fluoro-2-methylanilino)-2-oxoethyl]-propan-2-ylamino]propanoic acid (CID 60835213) is 3-[[2-(5-fluoro-2-methylanilino)-2-oxoethyl]-propan-2-ylamino]propanoic acid.
What is the SMILES notation for 3-[[2-(5-fluoro-2-methylanilino)-2-oxoethyl]-propan-2-ylamino]propanoic acid?
The canonical SMILES for 3-[[2-(5-fluoro-2-methylanilino)-2-oxoethyl]-propan-2-ylamino]propanoic acid is Cc1ccc(F)cc1NC(=O)CN(CCC(=O)O)C(C)C.
What is the InChIKey of 3-[[2-(5-fluoro-2-methylanilino)-2-oxoethyl]-propan-2-ylamino]propanoic acid?
The InChIKey is CLDWSFJSQHHSDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN2O3/c1-10(2)18(7-6-15(20)21)9-14(19)17-13-8-12(16)5-4-11(13)3/h4-5,8,10H,6-7,9H2,1-3H3,(H,17,19)(H,20,21).
What are the key properties of 3-[[2-(5-fluoro-2-methylanilino)-2-oxoethyl]-propan-2-ylamino]propanoic acid?
3-[[2-(5-fluoro-2-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-(5-fluoro-2-methylanilino)-2-oxoethyl]-propan-2-ylamino]propanoic acid is sourced from PubChem (CID 60835213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).