propan-2-yl 4-[1-(2-methylbutanoylamino)propan-2-ylsulfanyl]-3,4-dioxobutanoate

C15H25NO5S — CID 129026470

IUPACpropan-2-yl 4-[1-(2-methylbutanoylamino)propan-2-ylsulfanyl]-3,4-dioxobutanoate
SMILESCCC(C)C(=O)NCC(C)SC(=O)C(=O)CC(=O)OC(C)C
InChIInChI=1S/C15H25NO5S/c1-6-10(4)14(19)16-8-11(5)22-15(20)12(17)7-13(18)21-9(2)3/h9-11H,6-8H2,1-5H3,(H,16,19)
InChIKeyRQHWLRJJSSRRCU-UHFFFAOYSA-N
MW331.43 g/mol
LogP1.71
Rot. Bonds9

About propan-2-yl 4-[1-(2-methylbutanoylamino)propan-2-ylsulfanyl]-3,4-dioxobutanoate

propan-2-yl 4-[1-(2-methylbutanoylamino)propan-2-ylsulfanyl]-3,4-dioxobutanoate (PubChem CID 129026470) has the molecular formula C15H25NO5S and a molecular weight of 331.43 g/mol. Its IUPAC name is propan-2-yl 4-[1-(2-methylbutanoylamino)propan-2-ylsulfanyl]-3,4-dioxobutanoate.

Molecular Properties

Compound Namepropan-2-yl 4-[1-(2-methylbutanoylamino)propan-2-ylsulfanyl]-3,4-dioxobutanoate
PubChem CID129026470
Molecular FormulaC15H25NO5S
Molecular Weight331.43 g/mol
Exact Mass331.15
IUPAC Namepropan-2-yl 4-[1-(2-methylbutanoylamino)propan-2-ylsulfanyl]-3,4-dioxobutanoate
SMILESCCC(C)C(=O)NCC(C)SC(=O)C(=O)CC(=O)OC(C)C
InChIInChI=1S/C15H25NO5S/c1-6-10(4)14(19)16-8-11(5)22-15(20)12(17)7-13(18)21-9(2)3/h9-11H,6-8H2,1-5H3,(H,16,19)
InChIKeyRQHWLRJJSSRRCU-UHFFFAOYSA-N
XLogP1.71
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.43
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 3,4-dioxo-4-[1-(propanoylamino)propan-2-ylsulfanyl]butanoate
CID 129026428
propan-2-yl 3-[2-(2-methylbutanoylamino)ethylsulfanyl]-3-oxopropanoate
CID 129026244
(2S)-2-methyl-N-(2-methylbutyl)butanamide;2-methyl-N-[(2S)-2-methylbutyl]butanamide;(2S)-2-methyl-N-[(2S)-2-methylbutyl]butanamide
CID 167576968
(2S)-N-[(2R,3S)-2-hydroxy-3-methylpentyl]-2-methylbutanamide
CID 97227824
propan-2-yl 4-[3-(diethylamino)-3-oxo-2-(propanoylamino)propyl]sulfanyl-3,4-dioxobutanoate
CID 129026057
N-(3-amino-2-methylpropyl)-2-methylbutanamide
CID 62666098
dibutan-2-yl 2-oxobutanedioate
CID 90921286
2-methyl-N-[2-methyl-3-(methylamino)propyl]butanamide
CID 81478398
2-hydroxy-3-(2-methylbutanoylamino)propanoic acid
CID 66167020
ethane;N-ethyl-2-methylbutanamide
CID 145471862
ethyl 4-[4-(diethylamino)-3-(2-methylbutanoylamino)-4-oxobutan-2-yl]sulfanyl-3,4-dioxobutanoate
CID 129026043
[(2R)-4-methylpentan-2-yl] 2-[[(2R)-2-methylbutanoyl]amino]acetate
CID 97025290

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[1-(2-methylbutanoylamino)propan-2-ylsulfanyl]-3,4-dioxobutanoate?
The IUPAC name of propan-2-yl 4-[1-(2-methylbutanoylamino)propan-2-ylsulfanyl]-3,4-dioxobutanoate (CID 129026470) is propan-2-yl 4-[1-(2-methylbutanoylamino)propan-2-ylsulfanyl]-3,4-dioxobutanoate.
What is the SMILES notation for propan-2-yl 4-[1-(2-methylbutanoylamino)propan-2-ylsulfanyl]-3,4-dioxobutanoate?
The canonical SMILES for propan-2-yl 4-[1-(2-methylbutanoylamino)propan-2-ylsulfanyl]-3,4-dioxobutanoate is CCC(C)C(=O)NCC(C)SC(=O)C(=O)CC(=O)OC(C)C.
What is the InChIKey of propan-2-yl 4-[1-(2-methylbutanoylamino)propan-2-ylsulfanyl]-3,4-dioxobutanoate?
The InChIKey is RQHWLRJJSSRRCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO5S/c1-6-10(4)14(19)16-8-11(5)22-15(20)12(17)7-13(18)21-9(2)3/h9-11H,6-8H2,1-5H3,(H,16,19).
What are the key properties of propan-2-yl 4-[1-(2-methylbutanoylamino)propan-2-ylsulfanyl]-3,4-dioxobutanoate?
propan-2-yl 4-[1-(2-methylbutanoylamino)propan-2-ylsulfanyl]-3,4-dioxobutanoate has a molecular weight of 331.43 g/mol, XLogP of 1.71, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[1-(2-methylbutanoylamino)propan-2-ylsulfanyl]-3,4-dioxobutanoate is sourced from PubChem (CID 129026470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).