2-amino-N-[(1,1-dioxothiolan-3-yl)methyl]-3-methylbutanamide

C10H20N2O3S — CID 61058403

IUPAC2-amino-N-[(1,1-dioxothiolan-3-yl)methyl]-3-methylbutanamide
SMILESCC(C)C(N)C(=O)NCC1CCS(=O)(=O)C1
InChIInChI=1S/C10H20N2O3S/c1-7(2)9(11)10(13)12-5-8-3-4-16(14,15)6-8/h7-9H,3-6,11H2,1-2H3,(H,12,13)
InChIKeyXTBDSCYMGZZYFM-UHFFFAOYSA-N
MW248.35 g/mol
LogP-0.48
Rot. Bonds4

About 2-amino-N-[(1,1-dioxothiolan-3-yl)methyl]-3-methylbutanamide

2-amino-N-[(1,1-dioxothiolan-3-yl)methyl]-3-methylbutanamide (PubChem CID 61058403) has the molecular formula C10H20N2O3S and a molecular weight of 248.35 g/mol. Its IUPAC name is 2-amino-N-[(1,1-dioxothiolan-3-yl)methyl]-3-methylbutanamide.

Molecular Properties

Compound Name2-amino-N-[(1,1-dioxothiolan-3-yl)methyl]-3-methylbutanamide
PubChem CID61058403
Molecular FormulaC10H20N2O3S
Molecular Weight248.35 g/mol
Exact Mass248.12
IUPAC Name2-amino-N-[(1,1-dioxothiolan-3-yl)methyl]-3-methylbutanamide
SMILESCC(C)C(N)C(=O)NCC1CCS(=O)(=O)C1
InChIInChI=1S/C10H20N2O3S/c1-7(2)9(11)10(13)12-5-8-3-4-16(14,15)6-8/h7-9H,3-6,11H2,1-2H3,(H,12,13)
InChIKeyXTBDSCYMGZZYFM-UHFFFAOYSA-N
XLogP-0.48
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 5-0.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-amino-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]propanamide
CID 51892168
2-amino-N-[(1,1-dioxothiolan-3-yl)methyl]-3-methylpentanamide
CID 54915645
(2S)-2-amino-N-[(1,1-dioxothiolan-3-yl)methyl]-3,3-dimethylbutanamide
CID 61158739
2-bromo-N-[(1,1-dioxothiolan-3-yl)methyl]propanamide
CID 107904735
3-[(1,1-dioxothiolan-3-yl)methylamino]-2-methyl-3-oxopropanoic acid
CID 114897762
(2R)-2-amino-N-(cyclobutylmethyl)-3-methylbutanamide
CID 79011849
2-amino-N-(1,1-dioxothiolan-3-yl)-3-methylbutanamide
CID 24698207
2-carbamothioyl-N-[(1,1-dioxothiolan-3-yl)methyl]butanamide
CID 62131441
N-[(1,1-dioxothiolan-3-yl)methyl]-2-piperazin-1-ylpropanamide
CID 62131979
ethyl N-[(1,1-dioxothiolan-3-yl)methyl]carbamate
CID 3091624
(2R)-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-2-pyrazol-1-ylpropanamide
CID 94037886
(2S)-2-amino-3-methyl-N-(oxolan-3-ylmethyl)butanamide
CID 61179026

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(1,1-dioxothiolan-3-yl)methyl]-3-methylbutanamide?
The IUPAC name of 2-amino-N-[(1,1-dioxothiolan-3-yl)methyl]-3-methylbutanamide (CID 61058403) is 2-amino-N-[(1,1-dioxothiolan-3-yl)methyl]-3-methylbutanamide.
What is the SMILES notation for 2-amino-N-[(1,1-dioxothiolan-3-yl)methyl]-3-methylbutanamide?
The canonical SMILES for 2-amino-N-[(1,1-dioxothiolan-3-yl)methyl]-3-methylbutanamide is CC(C)C(N)C(=O)NCC1CCS(=O)(=O)C1.
What is the InChIKey of 2-amino-N-[(1,1-dioxothiolan-3-yl)methyl]-3-methylbutanamide?
The InChIKey is XTBDSCYMGZZYFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2O3S/c1-7(2)9(11)10(13)12-5-8-3-4-16(14,15)6-8/h7-9H,3-6,11H2,1-2H3,(H,12,13).
What are the key properties of 2-amino-N-[(1,1-dioxothiolan-3-yl)methyl]-3-methylbutanamide?
2-amino-N-[(1,1-dioxothiolan-3-yl)methyl]-3-methylbutanamide has a molecular weight of 248.35 g/mol, XLogP of -0.48, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[(1,1-dioxothiolan-3-yl)methyl]-3-methylbutanamide is sourced from PubChem (CID 61058403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).