2-[2-acetamidoethyl-[3-(5-chloro-2-methoxyanilino)-3-oxopropyl]amino]propanoic acid

C17H24ClN3O5 — CID 122120519

IUPAC2-[2-acetamidoethyl-[3-(5-chloro-2-methoxyanilino)-3-oxopropyl]amino]propanoic acid
SMILESCOc1ccc(Cl)cc1NC(=O)CCN(CCNC(C)=O)C(C)C(=O)O
InChIInChI=1S/C17H24ClN3O5/c1-11(17(24)25)21(9-7-19-12(2)22)8-6-16(23)20-14-10-13(18)4-5-15(14)26-3/h4-5,10-11H,6-9H2,1-3H3,(H,19,22)(H,20,23)(H,24,25)
InChIKeyLQUIUTCTLAERSZ-UHFFFAOYSA-N
MW385.85 g/mol
LogP1.59
Rot. Bonds10

About 2-[2-acetamidoethyl-[3-(5-chloro-2-methoxyanilino)-3-oxopropyl]amino]propanoic acid

2-[2-acetamidoethyl-[3-(5-chloro-2-methoxyanilino)-3-oxopropyl]amino]propanoic acid (PubChem CID 122120519) has the molecular formula C17H24ClN3O5 and a molecular weight of 385.85 g/mol. Its IUPAC name is 2-[2-acetamidoethyl-[3-(5-chloro-2-methoxyanilino)-3-oxopropyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[2-acetamidoethyl-[3-(5-chloro-2-methoxyanilino)-3-oxopropyl]amino]propanoic acid
PubChem CID122120519
Molecular FormulaC17H24ClN3O5
Molecular Weight385.85 g/mol
Exact Mass385.14
IUPAC Name2-[2-acetamidoethyl-[3-(5-chloro-2-methoxyanilino)-3-oxopropyl]amino]propanoic acid
SMILESCOc1ccc(Cl)cc1NC(=O)CCN(CCNC(C)=O)C(C)C(=O)O
InChIInChI=1S/C17H24ClN3O5/c1-11(17(24)25)21(9-7-19-12(2)22)8-6-16(23)20-14-10-13(18)4-5-15(14)26-3/h4-5,10-11H,6-9H2,1-3H3,(H,19,22)(H,20,23)(H,24,25)
InChIKeyLQUIUTCTLAERSZ-UHFFFAOYSA-N
XLogP1.59
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.85
LogP ≤ 51.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-[acetyl(2-methylpropyl)amino]-N-(5-chloro-2-methoxyphenyl)propanamide
CID 113116035
N-(5-chloro-2-methoxyphenyl)-3-[3-hydroxybutyl(methyl)amino]propanamide
CID 111488552
3-(N-acetyl-5-chloro-2-methylanilino)-N-(5-chloro-2-methoxyphenyl)propanamide
CID 113127763
3-[[3-(5-chloro-2-methoxyanilino)-3-oxopropyl]carbamoyl-methylamino]-2-methylpropanoic acid
CID 122004940
2-[acetyl(propan-2-yl)amino]-N-(5-chloro-2-methoxyphenyl)acetamide
CID 113158224
2-[2-acetamidoethyl-[2-(4-chloro-2-nitroanilino)-2-oxoethyl]amino]propanoic acid
CID 122120587
2-chloro-N-(5-chloro-2-methoxyphenyl)acetamide
CID 776663
2-amino-N-[3-(5-chloro-2-methoxyanilino)-3-oxopropyl]-3-methoxypropanamide
CID 120991653
2-[3-(5-chloro-2-methoxyanilino)propanoyl-methylamino]propanoic acid
CID 119208863
N-[3-(5-chloro-2-methoxyanilino)-3-oxopropyl]benzamide
CID 8763306
N'-(5-chloro-2-methoxyphenyl)butanediamide
CID 94271903
2-[2-acetamidoethyl-[(2-bromo-4-chlorophenyl)methyl]amino]propanoic acid
CID 122039148

Frequently Asked Questions

What is the IUPAC name of 2-[2-acetamidoethyl-[3-(5-chloro-2-methoxyanilino)-3-oxopropyl]amino]propanoic acid?
The IUPAC name of 2-[2-acetamidoethyl-[3-(5-chloro-2-methoxyanilino)-3-oxopropyl]amino]propanoic acid (CID 122120519) is 2-[2-acetamidoethyl-[3-(5-chloro-2-methoxyanilino)-3-oxopropyl]amino]propanoic acid.
What is the SMILES notation for 2-[2-acetamidoethyl-[3-(5-chloro-2-methoxyanilino)-3-oxopropyl]amino]propanoic acid?
The canonical SMILES for 2-[2-acetamidoethyl-[3-(5-chloro-2-methoxyanilino)-3-oxopropyl]amino]propanoic acid is COc1ccc(Cl)cc1NC(=O)CCN(CCNC(C)=O)C(C)C(=O)O.
What is the InChIKey of 2-[2-acetamidoethyl-[3-(5-chloro-2-methoxyanilino)-3-oxopropyl]amino]propanoic acid?
The InChIKey is LQUIUTCTLAERSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClN3O5/c1-11(17(24)25)21(9-7-19-12(2)22)8-6-16(23)20-14-10-13(18)4-5-15(14)26-3/h4-5,10-11H,6-9H2,1-3H3,(H,19,22)(H,20,23)(H,24,25).
What are the key properties of 2-[2-acetamidoethyl-[3-(5-chloro-2-methoxyanilino)-3-oxopropyl]amino]propanoic acid?
2-[2-acetamidoethyl-[3-(5-chloro-2-methoxyanilino)-3-oxopropyl]amino]propanoic acid has a molecular weight of 385.85 g/mol, XLogP of 1.59, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-acetamidoethyl-[3-(5-chloro-2-methoxyanilino)-3-oxopropyl]amino]propanoic acid is sourced from PubChem (CID 122120519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).