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

C11H22N2O3S — CID 54915645

IUPAC2-amino-N-[(1,1-dioxothiolan-3-yl)methyl]-3-methylpentanamide
SMILESCCC(C)C(N)C(=O)NCC1CCS(=O)(=O)C1
InChIInChI=1S/C11H22N2O3S/c1-3-8(2)10(12)11(14)13-6-9-4-5-17(15,16)7-9/h8-10H,3-7,12H2,1-2H3,(H,13,14)
InChIKeyJTWYSWGKKFHGBC-UHFFFAOYSA-N
MW262.37 g/mol
LogP-0.09
Rot. Bonds5

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

2-amino-N-[(1,1-dioxothiolan-3-yl)methyl]-3-methylpentanamide (PubChem CID 54915645) has the molecular formula C11H22N2O3S and a molecular weight of 262.37 g/mol. Its IUPAC name is 2-amino-N-[(1,1-dioxothiolan-3-yl)methyl]-3-methylpentanamide.

Molecular Properties

Compound Name2-amino-N-[(1,1-dioxothiolan-3-yl)methyl]-3-methylpentanamide
PubChem CID54915645
Molecular FormulaC11H22N2O3S
Molecular Weight262.37 g/mol
Exact Mass262.14
IUPAC Name2-amino-N-[(1,1-dioxothiolan-3-yl)methyl]-3-methylpentanamide
SMILESCCC(C)C(N)C(=O)NCC1CCS(=O)(=O)C1
InChIInChI=1S/C11H22N2O3S/c1-3-8(2)10(12)11(14)13-6-9-4-5-17(15,16)7-9/h8-10H,3-7,12H2,1-2H3,(H,13,14)
InChIKeyJTWYSWGKKFHGBC-UHFFFAOYSA-N
XLogP-0.09
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.37
LogP ≤ 5-0.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-N-[(1,1-dioxothiolan-3-yl)methyl]-3-methylbutanamide
CID 61058403
(2S)-2-amino-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]propanamide
CID 51892168
2-bromo-N-[(1,1-dioxothiolan-3-yl)methyl]propanamide
CID 107904735
(2S)-2-amino-N-[(1,1-dioxothiolan-3-yl)methyl]-3,3-dimethylbutanamide
CID 61158739
2-carbamothioyl-N-[(1,1-dioxothiolan-3-yl)methyl]butanamide
CID 62131441
(2S)-2-amino-3-methyl-N-(thian-4-ylmethyl)pentanamide
CID 67292005
3-[(1,1-dioxothiolan-3-yl)methylamino]-2-methyl-3-oxopropanoic acid
CID 114897762
(2S)-2-amino-3-methyl-N-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)methyl]pentanamide
CID 61173579
ethyl N-[(1,1-dioxothiolan-3-yl)methyl]carbamate
CID 3091624
2-amino-3-methyl-N-[(2-methylcyclopropyl)methyl]pentanamide
CID 115738399
1-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3-[(2S)-1-hydroxybutan-2-yl]urea
CID 97096207
N-[(1,1-dioxothiolan-3-yl)methyl]-2-piperazin-1-ylpropanamide
CID 62131979

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(1,1-dioxothiolan-3-yl)methyl]-3-methylpentanamide?
The IUPAC name of 2-amino-N-[(1,1-dioxothiolan-3-yl)methyl]-3-methylpentanamide (CID 54915645) is 2-amino-N-[(1,1-dioxothiolan-3-yl)methyl]-3-methylpentanamide.
What is the SMILES notation for 2-amino-N-[(1,1-dioxothiolan-3-yl)methyl]-3-methylpentanamide?
The canonical SMILES for 2-amino-N-[(1,1-dioxothiolan-3-yl)methyl]-3-methylpentanamide is CCC(C)C(N)C(=O)NCC1CCS(=O)(=O)C1.
What is the InChIKey of 2-amino-N-[(1,1-dioxothiolan-3-yl)methyl]-3-methylpentanamide?
The InChIKey is JTWYSWGKKFHGBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O3S/c1-3-8(2)10(12)11(14)13-6-9-4-5-17(15,16)7-9/h8-10H,3-7,12H2,1-2H3,(H,13,14).
What are the key properties of 2-amino-N-[(1,1-dioxothiolan-3-yl)methyl]-3-methylpentanamide?
2-amino-N-[(1,1-dioxothiolan-3-yl)methyl]-3-methylpentanamide has a molecular weight of 262.37 g/mol, XLogP of -0.09, 5 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-methylpentanamide is sourced from PubChem (CID 54915645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).