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

C11H22N2O3S — CID 61158739

IUPAC(2S)-2-amino-N-[(1,1-dioxothiolan-3-yl)methyl]-3,3-dimethylbutanamide
SMILESCC(C)(C)[C@H](N)C(=O)NCC1CCS(=O)(=O)C1
InChIInChI=1S/C11H22N2O3S/c1-11(2,3)9(12)10(14)13-6-8-4-5-17(15,16)7-8/h8-9H,4-7,12H2,1-3H3,(H,13,14)/t8?,9-/m1/s1
InChIKeyUKZIVRJHDSYIRP-YGPZHTELSA-N
MW262.37 g/mol
LogP-0.09
Rot. Bonds3

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

(2S)-2-amino-N-[(1,1-dioxothiolan-3-yl)methyl]-3,3-dimethylbutanamide (PubChem CID 61158739) has the molecular formula C11H22N2O3S and a molecular weight of 262.37 g/mol. Its IUPAC name is (2S)-2-amino-N-[(1,1-dioxothiolan-3-yl)methyl]-3,3-dimethylbutanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(1,1-dioxothiolan-3-yl)methyl]-3,3-dimethylbutanamide
PubChem CID61158739
Molecular FormulaC11H22N2O3S
Molecular Weight262.37 g/mol
Exact Mass262.14
IUPAC Name(2S)-2-amino-N-[(1,1-dioxothiolan-3-yl)methyl]-3,3-dimethylbutanamide
SMILESCC(C)(C)[C@H](N)C(=O)NCC1CCS(=O)(=O)C1
InChIInChI=1S/C11H22N2O3S/c1-11(2,3)9(12)10(14)13-6-8-4-5-17(15,16)7-8/h8-9H,4-7,12H2,1-3H3,(H,13,14)/t8?,9-/m1/s1
InChIKeyUKZIVRJHDSYIRP-YGPZHTELSA-N
XLogP-0.09
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
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-amino-N-[(1,1-dioxothiolan-3-yl)methyl]-3-methylpentanamide
CID 54915645
2-bromo-N-[(1,1-dioxothiolan-3-yl)methyl]propanamide
CID 107904735
3-[(1,1-dioxothiolan-3-yl)methylamino]-2,2-dimethyl-3-oxopropanoic acid
CID 82821582
3-[(1,1-dioxothiolan-3-yl)methylamino]-2-methyl-3-oxopropanoic acid
CID 114897762
(2S)-2-amino-N-(cyclooctylmethyl)-3,3-dimethylbutanamide;hydrochloride
CID 119741871
(2R)-2-amino-N-[(1,1-dioxothiolan-2-yl)methyl]-3,3-dimethylbutanamide
CID 103930251
2-carbamothioyl-N-[(1,1-dioxothiolan-3-yl)methyl]butanamide
CID 62131441
(2S)-2-amino-3,3-dimethyl-N-(thian-4-ylmethyl)butanamide;hydrochloride
CID 119756562
2-(aminomethyl)-N-[(1,1-dioxothiolan-3-yl)methyl]-2-methylbutanamide
CID 114290613
ethyl N-[(1,1-dioxothiolan-3-yl)methyl]carbamate
CID 3091624

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(1,1-dioxothiolan-3-yl)methyl]-3,3-dimethylbutanamide?
The IUPAC name of (2S)-2-amino-N-[(1,1-dioxothiolan-3-yl)methyl]-3,3-dimethylbutanamide (CID 61158739) is (2S)-2-amino-N-[(1,1-dioxothiolan-3-yl)methyl]-3,3-dimethylbutanamide.
What is the SMILES notation for (2S)-2-amino-N-[(1,1-dioxothiolan-3-yl)methyl]-3,3-dimethylbutanamide?
The canonical SMILES for (2S)-2-amino-N-[(1,1-dioxothiolan-3-yl)methyl]-3,3-dimethylbutanamide is CC(C)(C)[C@H](N)C(=O)NCC1CCS(=O)(=O)C1.
What is the InChIKey of (2S)-2-amino-N-[(1,1-dioxothiolan-3-yl)methyl]-3,3-dimethylbutanamide?
The InChIKey is UKZIVRJHDSYIRP-YGPZHTELSA-N. The full InChI is InChI=1S/C11H22N2O3S/c1-11(2,3)9(12)10(14)13-6-8-4-5-17(15,16)7-8/h8-9H,4-7,12H2,1-3H3,(H,13,14)/t8?,9-/m1/s1.
What are the key properties of (2S)-2-amino-N-[(1,1-dioxothiolan-3-yl)methyl]-3,3-dimethylbutanamide?
(2S)-2-amino-N-[(1,1-dioxothiolan-3-yl)methyl]-3,3-dimethylbutanamide has a molecular weight of 262.37 g/mol, XLogP of -0.09, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(1,1-dioxothiolan-3-yl)methyl]-3,3-dimethylbutanamide is sourced from PubChem (CID 61158739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).