4-[(1,1-dioxothian-3-yl)amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid

C13H23NO5S — CID 63923304

IUPAC4-[(1,1-dioxothian-3-yl)amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
SMILESCC(C)C(C)(CC(=O)NC1CCCS(=O)(=O)C1)C(=O)O
InChIInChI=1S/C13H23NO5S/c1-9(2)13(3,12(16)17)7-11(15)14-10-5-4-6-20(18,19)8-10/h9-10H,4-8H2,1-3H3,(H,14,15)(H,16,17)
InChIKeyWNMPMFSNOQDSRC-UHFFFAOYSA-N
MW305.40 g/mol
LogP0.82
Rot. Bonds5

About 4-[(1,1-dioxothian-3-yl)amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid

4-[(1,1-dioxothian-3-yl)amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid (PubChem CID 63923304) has the molecular formula C13H23NO5S and a molecular weight of 305.40 g/mol. Its IUPAC name is 4-[(1,1-dioxothian-3-yl)amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid.

Molecular Properties

Compound Name4-[(1,1-dioxothian-3-yl)amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
PubChem CID63923304
Molecular FormulaC13H23NO5S
Molecular Weight305.40 g/mol
Exact Mass305.13
IUPAC Name4-[(1,1-dioxothian-3-yl)amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
SMILESCC(C)C(C)(CC(=O)NC1CCCS(=O)(=O)C1)C(=O)O
InChIInChI=1S/C13H23NO5S/c1-9(2)13(3,12(16)17)7-11(15)14-10-5-4-6-20(18,19)8-10/h9-10H,4-8H2,1-3H3,(H,14,15)(H,16,17)
InChIKeyWNMPMFSNOQDSRC-UHFFFAOYSA-N
XLogP0.82
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[(1,1-dioxothian-3-yl)amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid with MolForge

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Related Compounds

4-[[(1R)-1-cycloheptylethyl]amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
CID 81391001
4-[[(1S)-1-cyclohexylethyl]amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
CID 81387719
4-[[(1R,2R)-2-hydroxycyclohexyl]amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
CID 107214845
2-amino-N-(1,1-dioxothian-3-yl)-3,3-dimethylbutanamide
CID 77013077
N-(1,1-dioxothian-3-yl)-2-(methylamino)propanamide
CID 63924115
2-amino-N-(1,1-dioxothian-3-yl)-2-methylbutanamide
CID 79811013
4-chloro-N-(1,1-dioxothian-3-yl)butanamide
CID 63923315
4-cyclopentyl-N-(1,1-dioxothian-3-yl)butanamide
CID 71994756
N-(1,1-dioxothian-3-yl)-3-(ethylamino)propanamide
CID 63923533
ethyl 2-[(1,1-dioxothian-3-yl)carbamoyl]-3,3-dimethylbutanoate
CID 116538085
1-cyclobutyl-3-(1,1-dioxothian-3-yl)urea
CID 104600925
(3R)-1,1-dioxo-N-propan-2-ylthian-3-amine
CID 176810874

Frequently Asked Questions

What is the IUPAC name of 4-[(1,1-dioxothian-3-yl)amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid?
The IUPAC name of 4-[(1,1-dioxothian-3-yl)amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid (CID 63923304) is 4-[(1,1-dioxothian-3-yl)amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid.
What is the SMILES notation for 4-[(1,1-dioxothian-3-yl)amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid?
The canonical SMILES for 4-[(1,1-dioxothian-3-yl)amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid is CC(C)C(C)(CC(=O)NC1CCCS(=O)(=O)C1)C(=O)O.
What is the InChIKey of 4-[(1,1-dioxothian-3-yl)amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid?
The InChIKey is WNMPMFSNOQDSRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO5S/c1-9(2)13(3,12(16)17)7-11(15)14-10-5-4-6-20(18,19)8-10/h9-10H,4-8H2,1-3H3,(H,14,15)(H,16,17).
What are the key properties of 4-[(1,1-dioxothian-3-yl)amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid?
4-[(1,1-dioxothian-3-yl)amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid has a molecular weight of 305.40 g/mol, XLogP of 0.82, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,1-dioxothian-3-yl)amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid is sourced from PubChem (CID 63923304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).