[2-[(4-amino-4-oxobutyl)carbamoyl]phenyl]sulfanylmethyl butanoate

C16H22N2O4S — CID 155532837

IUPAC[2-[(4-amino-4-oxobutyl)carbamoyl]phenyl]sulfanylmethyl butanoate
SMILESCCCC(=O)OCSc1ccccc1C(=O)NCCCC(N)=O
InChIInChI=1S/C16H22N2O4S/c1-2-6-15(20)22-11-23-13-8-4-3-7-12(13)16(21)18-10-5-9-14(17)19/h3-4,7-8H,2,5-6,9-11H2,1H3,(H2,17,19)(H,18,21)
InChIKeyKDSVASOZNRMCHU-UHFFFAOYSA-N
MW338.43 g/mol
LogP2.07
Rot. Bonds10

About [2-[(4-amino-4-oxobutyl)carbamoyl]phenyl]sulfanylmethyl butanoate

[2-[(4-amino-4-oxobutyl)carbamoyl]phenyl]sulfanylmethyl butanoate (PubChem CID 155532837) has the molecular formula C16H22N2O4S and a molecular weight of 338.43 g/mol. Its IUPAC name is [2-[(4-amino-4-oxobutyl)carbamoyl]phenyl]sulfanylmethyl butanoate.

Molecular Properties

Compound Name[2-[(4-amino-4-oxobutyl)carbamoyl]phenyl]sulfanylmethyl butanoate
PubChem CID155532837
Molecular FormulaC16H22N2O4S
Molecular Weight338.43 g/mol
Exact Mass338.13
IUPAC Name[2-[(4-amino-4-oxobutyl)carbamoyl]phenyl]sulfanylmethyl butanoate
SMILESCCCC(=O)OCSc1ccccc1C(=O)NCCCC(N)=O
InChIInChI=1S/C16H22N2O4S/c1-2-6-15(20)22-11-23-13-8-4-3-7-12(13)16(21)18-10-5-9-14(17)19/h3-4,7-8H,2,5-6,9-11H2,1H3,(H2,17,19)(H,18,21)
InChIKeyKDSVASOZNRMCHU-UHFFFAOYSA-N
XLogP2.07
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[(4-amino-4-oxobutyl)carbamoyl]phenyl]sulfanylmethyl butanoate?
The IUPAC name of [2-[(4-amino-4-oxobutyl)carbamoyl]phenyl]sulfanylmethyl butanoate (CID 155532837) is [2-[(4-amino-4-oxobutyl)carbamoyl]phenyl]sulfanylmethyl butanoate.
What is the SMILES notation for [2-[(4-amino-4-oxobutyl)carbamoyl]phenyl]sulfanylmethyl butanoate?
The canonical SMILES for [2-[(4-amino-4-oxobutyl)carbamoyl]phenyl]sulfanylmethyl butanoate is CCCC(=O)OCSc1ccccc1C(=O)NCCCC(N)=O.
What is the InChIKey of [2-[(4-amino-4-oxobutyl)carbamoyl]phenyl]sulfanylmethyl butanoate?
The InChIKey is KDSVASOZNRMCHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O4S/c1-2-6-15(20)22-11-23-13-8-4-3-7-12(13)16(21)18-10-5-9-14(17)19/h3-4,7-8H,2,5-6,9-11H2,1H3,(H2,17,19)(H,18,21).
What are the key properties of [2-[(4-amino-4-oxobutyl)carbamoyl]phenyl]sulfanylmethyl butanoate?
[2-[(4-amino-4-oxobutyl)carbamoyl]phenyl]sulfanylmethyl butanoate has a molecular weight of 338.43 g/mol, XLogP of 2.07, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-amino-4-oxobutyl)carbamoyl]phenyl]sulfanylmethyl butanoate is sourced from PubChem (CID 155532837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).