2-[3-acetamido-2-oxo-4-(3-oxo-3-propoxypropyl)sulfanylazetidin-1-yl]-3-methylbut-2-enoic acid

C16H24N2O6S — CID 22770410

IUPAC2-[3-acetamido-2-oxo-4-(3-oxo-3-propoxypropyl)sulfanylazetidin-1-yl]-3-methylbut-2-enoic acid
SMILESCCCOC(=O)CCSC1C(NC(C)=O)C(=O)N1C(C(=O)O)=C(C)C
InChIInChI=1S/C16H24N2O6S/c1-5-7-24-11(20)6-8-25-15-12(17-10(4)19)14(21)18(15)13(9(2)3)16(22)23/h12,15H,5-8H2,1-4H3,(H,17,19)(H,22,23)
InChIKeyKPXGPOBUQYAWNY-UHFFFAOYSA-N
MW372.44 g/mol
LogP1.11
Rot. Bonds9

About 2-[3-acetamido-2-oxo-4-(3-oxo-3-propoxypropyl)sulfanylazetidin-1-yl]-3-methylbut-2-enoic acid

2-[3-acetamido-2-oxo-4-(3-oxo-3-propoxypropyl)sulfanylazetidin-1-yl]-3-methylbut-2-enoic acid (PubChem CID 22770410) has the molecular formula C16H24N2O6S and a molecular weight of 372.44 g/mol. Its IUPAC name is 2-[3-acetamido-2-oxo-4-(3-oxo-3-propoxypropyl)sulfanylazetidin-1-yl]-3-methylbut-2-enoic acid.

Molecular Properties

Compound Name2-[3-acetamido-2-oxo-4-(3-oxo-3-propoxypropyl)sulfanylazetidin-1-yl]-3-methylbut-2-enoic acid
PubChem CID22770410
Molecular FormulaC16H24N2O6S
Molecular Weight372.44 g/mol
Exact Mass372.14
IUPAC Name2-[3-acetamido-2-oxo-4-(3-oxo-3-propoxypropyl)sulfanylazetidin-1-yl]-3-methylbut-2-enoic acid
SMILESCCCOC(=O)CCSC1C(NC(C)=O)C(=O)N1C(C(=O)O)=C(C)C
InChIInChI=1S/C16H24N2O6S/c1-5-7-24-11(20)6-8-25-15-12(17-10(4)19)14(21)18(15)13(9(2)3)16(22)23/h12,15H,5-8H2,1-4H3,(H,17,19)(H,22,23)
InChIKeyKPXGPOBUQYAWNY-UHFFFAOYSA-N
XLogP1.11
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.44
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[3-acetamido-2-oxo-4-(3-oxo-3-propoxypropyl)sulfanylazetidin-1-yl]-3-methylbut-2-enoic acid with MolForge

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Related Compounds

propyl 3-[(3-oxo-3-propoxypropyl)disulfanyl]propanoate
CID 87087500
5-O-(2,5-dioxopyrrolidin-1-yl) 1-O-propyl pentanedioate
CID 88545010
bismuthane;propyl pentanoate
CID 174550006
dimethyl pentanedioate;dipropyl butanedioate
CID 174797581
methane;propyl butanoate
CID 157187060
propyl docosanoate
CID 3015299
propyl 3-[3-[(3-oxo-3-propoxypropyl)amino]propylamino]propanoate
CID 58040601
2-(2-propoxyethylamino)ethyl dodecanoate
CID 118029095
propyl 4-(2-methylprop-2-enoyloxy)butanoate
CID 157240660
propyl 3-hydroxypropanoate
CID 12778693
dipropyl 4,7-dioxodecanedioate
CID 174356334
2-hydroxyethyl 2-[(3-oxo-3-propoxypropyl)sulfanylmethyl]prop-2-enoate
CID 165010846

Frequently Asked Questions

What is the IUPAC name of 2-[3-acetamido-2-oxo-4-(3-oxo-3-propoxypropyl)sulfanylazetidin-1-yl]-3-methylbut-2-enoic acid?
The IUPAC name of 2-[3-acetamido-2-oxo-4-(3-oxo-3-propoxypropyl)sulfanylazetidin-1-yl]-3-methylbut-2-enoic acid (CID 22770410) is 2-[3-acetamido-2-oxo-4-(3-oxo-3-propoxypropyl)sulfanylazetidin-1-yl]-3-methylbut-2-enoic acid.
What is the SMILES notation for 2-[3-acetamido-2-oxo-4-(3-oxo-3-propoxypropyl)sulfanylazetidin-1-yl]-3-methylbut-2-enoic acid?
The canonical SMILES for 2-[3-acetamido-2-oxo-4-(3-oxo-3-propoxypropyl)sulfanylazetidin-1-yl]-3-methylbut-2-enoic acid is CCCOC(=O)CCSC1C(NC(C)=O)C(=O)N1C(C(=O)O)=C(C)C.
What is the InChIKey of 2-[3-acetamido-2-oxo-4-(3-oxo-3-propoxypropyl)sulfanylazetidin-1-yl]-3-methylbut-2-enoic acid?
The InChIKey is KPXGPOBUQYAWNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O6S/c1-5-7-24-11(20)6-8-25-15-12(17-10(4)19)14(21)18(15)13(9(2)3)16(22)23/h12,15H,5-8H2,1-4H3,(H,17,19)(H,22,23).
What are the key properties of 2-[3-acetamido-2-oxo-4-(3-oxo-3-propoxypropyl)sulfanylazetidin-1-yl]-3-methylbut-2-enoic acid?
2-[3-acetamido-2-oxo-4-(3-oxo-3-propoxypropyl)sulfanylazetidin-1-yl]-3-methylbut-2-enoic acid has a molecular weight of 372.44 g/mol, XLogP of 1.11, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-acetamido-2-oxo-4-(3-oxo-3-propoxypropyl)sulfanylazetidin-1-yl]-3-methylbut-2-enoic acid is sourced from PubChem (CID 22770410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).