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

C14H19ClN2O3 — CID 60840352

IUPAC3-[[2-(4-chloroanilino)-2-oxoethyl]-propan-2-ylamino]propanoic acid
SMILESCC(C)N(CCC(=O)O)CC(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C14H19ClN2O3/c1-10(2)17(8-7-14(19)20)9-13(18)16-12-5-3-11(15)4-6-12/h3-6,10H,7-9H2,1-2H3,(H,16,18)(H,19,20)
InChIKeyMCIUORNYYQIGDS-UHFFFAOYSA-N
MW298.77 g/mol
LogP2.46
Rot. Bonds7

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

3-[[2-(4-chloroanilino)-2-oxoethyl]-propan-2-ylamino]propanoic acid (PubChem CID 60840352) has the molecular formula C14H19ClN2O3 and a molecular weight of 298.77 g/mol. Its IUPAC name is 3-[[2-(4-chloroanilino)-2-oxoethyl]-propan-2-ylamino]propanoic acid.

Molecular Properties

Compound Name3-[[2-(4-chloroanilino)-2-oxoethyl]-propan-2-ylamino]propanoic acid
PubChem CID60840352
Molecular FormulaC14H19ClN2O3
Molecular Weight298.77 g/mol
Exact Mass298.11
IUPAC Name3-[[2-(4-chloroanilino)-2-oxoethyl]-propan-2-ylamino]propanoic acid
SMILESCC(C)N(CCC(=O)O)CC(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C14H19ClN2O3/c1-10(2)17(8-7-14(19)20)9-13(18)16-12-5-3-11(15)4-6-12/h3-6,10H,7-9H2,1-2H3,(H,16,18)(H,19,20)
InChIKeyMCIUORNYYQIGDS-UHFFFAOYSA-N
XLogP2.46
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.77
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[[2-(4-chloroanilino)-2-oxoethyl]-propan-2-ylamino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[2-(4-methylanilino)-2-oxoethyl]-propan-2-ylamino]propanoic acid
CID 60840513
3-[[2-(4-bromoanilino)-2-oxoethyl]-propan-2-ylamino]propanoic acid
CID 60838316
4-[[2-(4-methylanilino)-2-oxoethyl]-propan-2-ylamino]butanoic acid
CID 60834743
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
4-[(4-chlorophenyl)carbamoyl-propan-2-ylamino]butanoic acid
CID 60827606
2-[2-hydroxyethyl(propan-2-yl)amino]-N-phenylacetamide
CID 60696762
3-[[2-(4-bromo-2-chloroanilino)-2-oxoethyl]-propan-2-ylamino]propanoic acid
CID 60834103
2-[[2-(3,4-dichloroanilino)-2-oxoethyl]-propan-2-ylamino]acetic acid
CID 60838290
3-[[2-(2-bromoanilino)-2-oxoethyl]-propan-2-ylamino]propanoic acid
CID 60840353
N-(4-chlorophenyl)-2-[methyl-[2-[methyl(propan-2-yl)amino]-2-oxoethyl]amino]acetamide
CID 8816054
3-[[2-(2,5-dimethylanilino)-2-oxoethyl]-propan-2-ylamino]propanoic acid
CID 60834098

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4-chloroanilino)-2-oxoethyl]-propan-2-ylamino]propanoic acid?
The IUPAC name of 3-[[2-(4-chloroanilino)-2-oxoethyl]-propan-2-ylamino]propanoic acid (CID 60840352) is 3-[[2-(4-chloroanilino)-2-oxoethyl]-propan-2-ylamino]propanoic acid.
What is the SMILES notation for 3-[[2-(4-chloroanilino)-2-oxoethyl]-propan-2-ylamino]propanoic acid?
The canonical SMILES for 3-[[2-(4-chloroanilino)-2-oxoethyl]-propan-2-ylamino]propanoic acid is CC(C)N(CCC(=O)O)CC(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of 3-[[2-(4-chloroanilino)-2-oxoethyl]-propan-2-ylamino]propanoic acid?
The InChIKey is MCIUORNYYQIGDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O3/c1-10(2)17(8-7-14(19)20)9-13(18)16-12-5-3-11(15)4-6-12/h3-6,10H,7-9H2,1-2H3,(H,16,18)(H,19,20).
What are the key properties of 3-[[2-(4-chloroanilino)-2-oxoethyl]-propan-2-ylamino]propanoic acid?
3-[[2-(4-chloroanilino)-2-oxoethyl]-propan-2-ylamino]propanoic acid has a molecular weight of 298.77 g/mol, XLogP of 2.46, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(4-chloroanilino)-2-oxoethyl]-propan-2-ylamino]propanoic acid is sourced from PubChem (CID 60840352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).