2-[3-[cyclopropyl-[2-(2,5-dimethylanilino)-2-oxoethyl]amino]propanoyl-methylamino]acetic acid

C19H27N3O4 — CID 84562924

IUPAC2-[3-[cyclopropyl-[2-(2,5-dimethylanilino)-2-oxoethyl]amino]propanoyl-methylamino]acetic acid
SMILESCc1ccc(C)c(NC(=O)CN(CCC(=O)N(C)CC(=O)O)C2CC2)c1
InChIInChI=1S/C19H27N3O4/c1-13-4-5-14(2)16(10-13)20-17(23)11-22(15-6-7-15)9-8-18(24)21(3)12-19(25)26/h4-5,10,15H,6-9,11-12H2,1-3H3,(H,20,23)(H,25,26)
InChIKeyKUNPZDXYKBOYEB-UHFFFAOYSA-N
MW361.44 g/mol
LogP1.64
Rot. Bonds9

About 2-[3-[cyclopropyl-[2-(2,5-dimethylanilino)-2-oxoethyl]amino]propanoyl-methylamino]acetic acid

2-[3-[cyclopropyl-[2-(2,5-dimethylanilino)-2-oxoethyl]amino]propanoyl-methylamino]acetic acid (PubChem CID 84562924) has the molecular formula C19H27N3O4 and a molecular weight of 361.44 g/mol. Its IUPAC name is 2-[3-[cyclopropyl-[2-(2,5-dimethylanilino)-2-oxoethyl]amino]propanoyl-methylamino]acetic acid.

Molecular Properties

Compound Name2-[3-[cyclopropyl-[2-(2,5-dimethylanilino)-2-oxoethyl]amino]propanoyl-methylamino]acetic acid
PubChem CID84562924
Molecular FormulaC19H27N3O4
Molecular Weight361.44 g/mol
Exact Mass361.20
IUPAC Name2-[3-[cyclopropyl-[2-(2,5-dimethylanilino)-2-oxoethyl]amino]propanoyl-methylamino]acetic acid
SMILESCc1ccc(C)c(NC(=O)CN(CCC(=O)N(C)CC(=O)O)C2CC2)c1
InChIInChI=1S/C19H27N3O4/c1-13-4-5-14(2)16(10-13)20-17(23)11-22(15-6-7-15)9-8-18(24)21(3)12-19(25)26/h4-5,10,15H,6-9,11-12H2,1-3H3,(H,20,23)(H,25,26)
InChIKeyKUNPZDXYKBOYEB-UHFFFAOYSA-N
XLogP1.64
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-3-[cyclopropyl-[2-(2,5-dimethylanilino)-2-oxoethyl]amino]-N-methylpropanamide
CID 84562482
3-[cyclopropyl-[2-(2,5-dimethylanilino)-2-oxoethyl]amino]-N-(2,5-dimethylphenyl)propanamide
CID 84567734
3-[cyclopropyl-[2-(2,5-dimethylanilino)-2-oxoethyl]amino]-N-phenylpropanamide
CID 84568147
N-benzyl-3-[cyclopropyl-[2-(2,5-dimethylanilino)-2-oxoethyl]amino]propanamide
CID 84566542
5-[3-[cyclopropyl-[2-(2,5-dimethylanilino)-2-oxoethyl]amino]propanoylamino]benzene-1,3-dicarboxylic acid
CID 84567726
3-[cyclopropyl-[2-(2,5-dimethylanilino)-2-oxoethyl]amino]-N-(2,3-dimethylphenyl)propanamide
CID 84567732
N-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-methyl-3-[(2R,5S)-5-methyloxolan-2-yl]propanamide
CID 97218604
3-[cyclopropyl-[2-(2,5-dimethylanilino)-2-oxoethyl]amino]-N-(2-ethoxyphenyl)propanamide
CID 84567767
N-(2-chloro-4,6-dimethylphenyl)-3-[cyclopropyl-[2-(2,5-dimethylanilino)-2-oxoethyl]amino]propanamide
CID 84567729
3-[cyclopropyl-[2-(2,5-dimethylanilino)-2-oxoethyl]amino]-N-(2-propan-2-ylphenyl)propanamide
CID 84567801
3-[cyclopropyl-[2-(2,5-dimethylanilino)-2-oxoethyl]amino]-N-[2-(2-hydroxyethoxy)ethyl]propanamide
CID 84566567
3-[cyclopropyl-[2-(2,5-dimethylanilino)-2-oxoethyl]amino]-N-(4,5-dimethyl-1,3-thiazol-2-yl)propanamide
CID 84564566

Frequently Asked Questions

What is the IUPAC name of 2-[3-[cyclopropyl-[2-(2,5-dimethylanilino)-2-oxoethyl]amino]propanoyl-methylamino]acetic acid?
The IUPAC name of 2-[3-[cyclopropyl-[2-(2,5-dimethylanilino)-2-oxoethyl]amino]propanoyl-methylamino]acetic acid (CID 84562924) is 2-[3-[cyclopropyl-[2-(2,5-dimethylanilino)-2-oxoethyl]amino]propanoyl-methylamino]acetic acid.
What is the SMILES notation for 2-[3-[cyclopropyl-[2-(2,5-dimethylanilino)-2-oxoethyl]amino]propanoyl-methylamino]acetic acid?
The canonical SMILES for 2-[3-[cyclopropyl-[2-(2,5-dimethylanilino)-2-oxoethyl]amino]propanoyl-methylamino]acetic acid is Cc1ccc(C)c(NC(=O)CN(CCC(=O)N(C)CC(=O)O)C2CC2)c1.
What is the InChIKey of 2-[3-[cyclopropyl-[2-(2,5-dimethylanilino)-2-oxoethyl]amino]propanoyl-methylamino]acetic acid?
The InChIKey is KUNPZDXYKBOYEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O4/c1-13-4-5-14(2)16(10-13)20-17(23)11-22(15-6-7-15)9-8-18(24)21(3)12-19(25)26/h4-5,10,15H,6-9,11-12H2,1-3H3,(H,20,23)(H,25,26).
What are the key properties of 2-[3-[cyclopropyl-[2-(2,5-dimethylanilino)-2-oxoethyl]amino]propanoyl-methylamino]acetic acid?
2-[3-[cyclopropyl-[2-(2,5-dimethylanilino)-2-oxoethyl]amino]propanoyl-methylamino]acetic acid has a molecular weight of 361.44 g/mol, XLogP of 1.64, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[cyclopropyl-[2-(2,5-dimethylanilino)-2-oxoethyl]amino]propanoyl-methylamino]acetic acid is sourced from PubChem (CID 84562924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).