ethyl 3-(3-oxo-3-propan-2-yloxypropanoyl)sulfanyl-2-(propanoylamino)butanoate

C15H25NO6S — CID 129026154

IUPACethyl 3-(3-oxo-3-propan-2-yloxypropanoyl)sulfanyl-2-(propanoylamino)butanoate
SMILESCCOC(=O)C(NC(=O)CC)C(C)SC(=O)CC(=O)OC(C)C
InChIInChI=1S/C15H25NO6S/c1-6-11(17)16-14(15(20)21-7-2)10(5)23-13(19)8-12(18)22-9(3)4/h9-10,14H,6-8H2,1-5H3,(H,16,17)
InChIKeyJQEUAHXQIRVSLS-UHFFFAOYSA-N
MW347.43 g/mol
LogP1.43
Rot. Bonds9

About ethyl 3-(3-oxo-3-propan-2-yloxypropanoyl)sulfanyl-2-(propanoylamino)butanoate

ethyl 3-(3-oxo-3-propan-2-yloxypropanoyl)sulfanyl-2-(propanoylamino)butanoate (PubChem CID 129026154) has the molecular formula C15H25NO6S and a molecular weight of 347.43 g/mol. Its IUPAC name is ethyl 3-(3-oxo-3-propan-2-yloxypropanoyl)sulfanyl-2-(propanoylamino)butanoate.

Molecular Properties

Compound Nameethyl 3-(3-oxo-3-propan-2-yloxypropanoyl)sulfanyl-2-(propanoylamino)butanoate
PubChem CID129026154
Molecular FormulaC15H25NO6S
Molecular Weight347.43 g/mol
Exact Mass347.14
IUPAC Nameethyl 3-(3-oxo-3-propan-2-yloxypropanoyl)sulfanyl-2-(propanoylamino)butanoate
SMILESCCOC(=O)C(NC(=O)CC)C(C)SC(=O)CC(=O)OC(C)C
InChIInChI=1S/C15H25NO6S/c1-6-11(17)16-14(15(20)21-7-2)10(5)23-13(19)8-12(18)22-9(3)4/h9-10,14H,6-8H2,1-5H3,(H,16,17)
InChIKeyJQEUAHXQIRVSLS-UHFFFAOYSA-N
XLogP1.43
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.43
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(butanoylamino)-3-hydroxybutanoate
CID 89093680
ethyl (2R)-2-[[(3S)-3-hydroxybutanoyl]amino]-3-methylbutanoate
CID 170194218
1-O,1-O-diethyl 2-O-propan-2-yl 2-acetamidoethane-1,1,2-tricarboxylate
CID 102516667
1-O-ethyl 4-O-propan-2-yl 2-propan-2-ylbutanedioate
CID 174674506
ethyl 2-oxo-2-(propan-2-ylamino)acetate
CID 5001766
diethyl 2,3-bis(propan-2-ylamino)butanedioate
CID 101067349
1-O-[3-(propanoylamino)propyl] 4-O-propan-2-yl butanedioate
CID 126495759
ethyl 2-(3-chloropropanoylamino)-3-methylpentanoate
CID 82110698
propan-2-yl 3-oxononanoate
CID 57126461
propan-2-one;propan-2-yl propanoate
CID 161266557
ethyl 2-(5-aminopentanoylamino)-3-methylpent-4-enoate
CID 143382231
propan-2-yl 3-[2-(2-methylbutanoylamino)ethylsulfanyl]-3-oxopropanoate
CID 129026244

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-oxo-3-propan-2-yloxypropanoyl)sulfanyl-2-(propanoylamino)butanoate?
The IUPAC name of ethyl 3-(3-oxo-3-propan-2-yloxypropanoyl)sulfanyl-2-(propanoylamino)butanoate (CID 129026154) is ethyl 3-(3-oxo-3-propan-2-yloxypropanoyl)sulfanyl-2-(propanoylamino)butanoate.
What is the SMILES notation for ethyl 3-(3-oxo-3-propan-2-yloxypropanoyl)sulfanyl-2-(propanoylamino)butanoate?
The canonical SMILES for ethyl 3-(3-oxo-3-propan-2-yloxypropanoyl)sulfanyl-2-(propanoylamino)butanoate is CCOC(=O)C(NC(=O)CC)C(C)SC(=O)CC(=O)OC(C)C.
What is the InChIKey of ethyl 3-(3-oxo-3-propan-2-yloxypropanoyl)sulfanyl-2-(propanoylamino)butanoate?
The InChIKey is JQEUAHXQIRVSLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO6S/c1-6-11(17)16-14(15(20)21-7-2)10(5)23-13(19)8-12(18)22-9(3)4/h9-10,14H,6-8H2,1-5H3,(H,16,17).
What are the key properties of ethyl 3-(3-oxo-3-propan-2-yloxypropanoyl)sulfanyl-2-(propanoylamino)butanoate?
ethyl 3-(3-oxo-3-propan-2-yloxypropanoyl)sulfanyl-2-(propanoylamino)butanoate has a molecular weight of 347.43 g/mol, XLogP of 1.43, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3-oxo-3-propan-2-yloxypropanoyl)sulfanyl-2-(propanoylamino)butanoate is sourced from PubChem (CID 129026154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).