3-(2-methyl-N-[3-oxo-3-(propan-2-ylamino)propyl]anilino)propanoic acid

C16H24N2O3 — CID 62625910

IUPAC3-(2-methyl-N-[3-oxo-3-(propan-2-ylamino)propyl]anilino)propanoic acid
SMILESCc1ccccc1N(CCC(=O)O)CCC(=O)NC(C)C
InChIInChI=1S/C16H24N2O3/c1-12(2)17-15(19)8-10-18(11-9-16(20)21)14-7-5-4-6-13(14)3/h4-7,12H,8-11H2,1-3H3,(H,17,19)(H,20,21)
InChIKeySNFWWEYLDSSWQT-UHFFFAOYSA-N
MW292.38 g/mol
LogP2.19
Rot. Bonds8

About 3-(2-methyl-N-[3-oxo-3-(propan-2-ylamino)propyl]anilino)propanoic acid

3-(2-methyl-N-[3-oxo-3-(propan-2-ylamino)propyl]anilino)propanoic acid (PubChem CID 62625910) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is 3-(2-methyl-N-[3-oxo-3-(propan-2-ylamino)propyl]anilino)propanoic acid.

Molecular Properties

Compound Name3-(2-methyl-N-[3-oxo-3-(propan-2-ylamino)propyl]anilino)propanoic acid
PubChem CID62625910
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Name3-(2-methyl-N-[3-oxo-3-(propan-2-ylamino)propyl]anilino)propanoic acid
SMILESCc1ccccc1N(CCC(=O)O)CCC(=O)NC(C)C
InChIInChI=1S/C16H24N2O3/c1-12(2)17-15(19)8-10-18(11-9-16(20)21)14-7-5-4-6-13(14)3/h4-7,12H,8-11H2,1-3H3,(H,17,19)(H,20,21)
InChIKeySNFWWEYLDSSWQT-UHFFFAOYSA-N
XLogP2.19
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[N-[2-(dimethylamino)ethyl]-2-methylanilino]propanoic acid
CID 60839076
4-(2-methyl-N-methylsulfonylanilino)-N-propan-2-ylbutanamide
CID 53288213
3-[N-(cyclohexylmethyl)-2-methylanilino]propanoic acid
CID 60838743
3-[2-methyl-N-(1,2-oxazol-5-ylmethyl)anilino]propanoic acid
CID 60839934
3-[2-methyl-N-[2-(oxolan-2-yl)ethyl]anilino]propanoic acid
CID 65162196
3-[N-[(4-bromophenyl)methyl]-2-methylanilino]propanoic acid
CID 60840611
2-(N-ethyl-2-methylanilino)-N-(propan-2-ylcarbamoyl)acetamide
CID 47121669
3-(2,3-dimethyl-N-methylsulfonylanilino)-N-propan-2-ylpropanamide
CID 113142556
3-[acetyl-[(2-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 113118369
3-[2-methyl-N-(oxolan-2-ylmethyl)anilino]propanoic acid
CID 60840608
3-(2-methyl-N-pentan-3-ylanilino)propanoic acid
CID 65059233
3-(N-[2-oxo-2-(pentan-2-ylamino)ethyl]anilino)propanoic acid
CID 60839757

Frequently Asked Questions

What is the IUPAC name of 3-(2-methyl-N-[3-oxo-3-(propan-2-ylamino)propyl]anilino)propanoic acid?
The IUPAC name of 3-(2-methyl-N-[3-oxo-3-(propan-2-ylamino)propyl]anilino)propanoic acid (CID 62625910) is 3-(2-methyl-N-[3-oxo-3-(propan-2-ylamino)propyl]anilino)propanoic acid.
What is the SMILES notation for 3-(2-methyl-N-[3-oxo-3-(propan-2-ylamino)propyl]anilino)propanoic acid?
The canonical SMILES for 3-(2-methyl-N-[3-oxo-3-(propan-2-ylamino)propyl]anilino)propanoic acid is Cc1ccccc1N(CCC(=O)O)CCC(=O)NC(C)C.
What is the InChIKey of 3-(2-methyl-N-[3-oxo-3-(propan-2-ylamino)propyl]anilino)propanoic acid?
The InChIKey is SNFWWEYLDSSWQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-12(2)17-15(19)8-10-18(11-9-16(20)21)14-7-5-4-6-13(14)3/h4-7,12H,8-11H2,1-3H3,(H,17,19)(H,20,21).
What are the key properties of 3-(2-methyl-N-[3-oxo-3-(propan-2-ylamino)propyl]anilino)propanoic acid?
3-(2-methyl-N-[3-oxo-3-(propan-2-ylamino)propyl]anilino)propanoic acid has a molecular weight of 292.38 g/mol, XLogP of 2.19, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methyl-N-[3-oxo-3-(propan-2-ylamino)propyl]anilino)propanoic acid is sourced from PubChem (CID 62625910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).