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

C15H22N2O3 — CID 60840513

IUPAC3-[[2-(4-methylanilino)-2-oxoethyl]-propan-2-ylamino]propanoic acid
SMILESCc1ccc(NC(=O)CN(CCC(=O)O)C(C)C)cc1
InChIInChI=1S/C15H22N2O3/c1-11(2)17(9-8-15(19)20)10-14(18)16-13-6-4-12(3)5-7-13/h4-7,11H,8-10H2,1-3H3,(H,16,18)(H,19,20)
InChIKeyVVDGTHAHWIVCAX-UHFFFAOYSA-N
MW278.35 g/mol
LogP2.12
Rot. Bonds7

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

3-[[2-(4-methylanilino)-2-oxoethyl]-propan-2-ylamino]propanoic acid (PubChem CID 60840513) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is 3-[[2-(4-methylanilino)-2-oxoethyl]-propan-2-ylamino]propanoic acid.

Molecular Properties

Compound Name3-[[2-(4-methylanilino)-2-oxoethyl]-propan-2-ylamino]propanoic acid
PubChem CID60840513
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name3-[[2-(4-methylanilino)-2-oxoethyl]-propan-2-ylamino]propanoic acid
SMILESCc1ccc(NC(=O)CN(CCC(=O)O)C(C)C)cc1
InChIInChI=1S/C15H22N2O3/c1-11(2)17(9-8-15(19)20)10-14(18)16-13-6-4-12(3)5-7-13/h4-7,11H,8-10H2,1-3H3,(H,16,18)(H,19,20)
InChIKeyVVDGTHAHWIVCAX-UHFFFAOYSA-N
XLogP2.12
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[2-(4-methylanilino)-2-oxoethyl]-propan-2-ylamino]butanoic acid
CID 60834743
3-[[2-(4-bromoanilino)-2-oxoethyl]-propan-2-ylamino]propanoic acid
CID 60838316
3-[[2-(4-chloroanilino)-2-oxoethyl]-propan-2-ylamino]propanoic acid
CID 60840352
3-[[2-(3-fluoro-4-methylanilino)-2-oxoethyl]-propan-2-ylamino]propanoic acid
CID 60835214
3-[[2-(2,5-dimethylanilino)-2-oxoethyl]-propan-2-ylamino]propanoic acid
CID 60834098
2-[2-hydroxyethyl(propan-2-yl)amino]-N-phenylacetamide
CID 60696762
3-[[2-(2-bromoanilino)-2-oxoethyl]-propan-2-ylamino]propanoic acid
CID 60840353
2-[2-acetamidoethyl-[2-(4-methylanilino)-2-oxoethyl]amino]propanoic acid
CID 122120620
3-[[2-(5-fluoro-2-methylanilino)-2-oxoethyl]-propan-2-ylamino]propanoic acid
CID 60835213
3-[[2-(5-chloro-2-methylanilino)-2-oxoethyl]-propan-2-ylamino]propanoic acid
CID 60840518
2-[3-hydroxybutyl(methyl)amino]-N-(4-methylphenyl)acetamide
CID 111496814
4-amino-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]pentanamide
CID 120558863

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4-methylanilino)-2-oxoethyl]-propan-2-ylamino]propanoic acid?
The IUPAC name of 3-[[2-(4-methylanilino)-2-oxoethyl]-propan-2-ylamino]propanoic acid (CID 60840513) is 3-[[2-(4-methylanilino)-2-oxoethyl]-propan-2-ylamino]propanoic acid.
What is the SMILES notation for 3-[[2-(4-methylanilino)-2-oxoethyl]-propan-2-ylamino]propanoic acid?
The canonical SMILES for 3-[[2-(4-methylanilino)-2-oxoethyl]-propan-2-ylamino]propanoic acid is Cc1ccc(NC(=O)CN(CCC(=O)O)C(C)C)cc1.
What is the InChIKey of 3-[[2-(4-methylanilino)-2-oxoethyl]-propan-2-ylamino]propanoic acid?
The InChIKey is VVDGTHAHWIVCAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-11(2)17(9-8-15(19)20)10-14(18)16-13-6-4-12(3)5-7-13/h4-7,11H,8-10H2,1-3H3,(H,16,18)(H,19,20).
What are the key properties of 3-[[2-(4-methylanilino)-2-oxoethyl]-propan-2-ylamino]propanoic acid?
3-[[2-(4-methylanilino)-2-oxoethyl]-propan-2-ylamino]propanoic acid has a molecular weight of 278.35 g/mol, XLogP of 2.12, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(4-methylanilino)-2-oxoethyl]-propan-2-ylamino]propanoic acid is sourced from PubChem (CID 60840513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).