2-oxopropyl 2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate

C15H18ClNO4S — CID 3569453

IUPAC2-oxopropyl 2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
SMILESCSCCC(NC(=O)c1ccc(Cl)cc1)C(=O)OCC(C)=O
InChIInChI=1S/C15H18ClNO4S/c1-10(18)9-21-15(20)13(7-8-22-2)17-14(19)11-3-5-12(16)6-4-11/h3-6,13H,7-9H2,1-2H3,(H,17,19)
InChIKeyWXJJBMQTMVGBEQ-UHFFFAOYSA-N
MW343.83 g/mol
LogP2.32
Rot. Bonds8

About 2-oxopropyl 2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate

2-oxopropyl 2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate (PubChem CID 3569453) has the molecular formula C15H18ClNO4S and a molecular weight of 343.83 g/mol. Its IUPAC name is 2-oxopropyl 2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Name2-oxopropyl 2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
PubChem CID3569453
Molecular FormulaC15H18ClNO4S
Molecular Weight343.83 g/mol
Exact Mass343.06
IUPAC Name2-oxopropyl 2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
SMILESCSCCC(NC(=O)c1ccc(Cl)cc1)C(=O)OCC(C)=O
InChIInChI=1S/C15H18ClNO4S/c1-10(18)9-21-15(20)13(7-8-22-2)17-14(19)11-3-5-12(16)6-4-11/h3-6,13H,7-9H2,1-2H3,(H,17,19)
InChIKeyWXJJBMQTMVGBEQ-UHFFFAOYSA-N
XLogP2.32
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.83
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-oxopropyl 2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate?
The IUPAC name of 2-oxopropyl 2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate (CID 3569453) is 2-oxopropyl 2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate.
What is the SMILES notation for 2-oxopropyl 2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate?
The canonical SMILES for 2-oxopropyl 2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate is CSCCC(NC(=O)c1ccc(Cl)cc1)C(=O)OCC(C)=O.
What is the InChIKey of 2-oxopropyl 2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate?
The InChIKey is WXJJBMQTMVGBEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClNO4S/c1-10(18)9-21-15(20)13(7-8-22-2)17-14(19)11-3-5-12(16)6-4-11/h3-6,13H,7-9H2,1-2H3,(H,17,19).
What are the key properties of 2-oxopropyl 2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate?
2-oxopropyl 2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate has a molecular weight of 343.83 g/mol, XLogP of 2.32, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxopropyl 2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 3569453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).