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

C9H18N2O3S — CID 81039235

IUPAC(2S)-2-amino-N-[(1,1-dioxothiolan-2-yl)methyl]butanamide
SMILESCC[C@H](N)C(=O)NCC1CCCS1(=O)=O
InChIInChI=1S/C9H18N2O3S/c1-2-8(10)9(12)11-6-7-4-3-5-15(7,13)14/h7-8H,2-6,10H2,1H3,(H,11,12)/t7?,8-/m0/s1
InChIKeyAZJAWNMRRVCNIX-MQWKRIRWSA-N
MW234.32 g/mol
LogP-0.58
Rot. Bonds4

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

(2S)-2-amino-N-[(1,1-dioxothiolan-2-yl)methyl]butanamide (PubChem CID 81039235) has the molecular formula C9H18N2O3S and a molecular weight of 234.32 g/mol. Its IUPAC name is (2S)-2-amino-N-[(1,1-dioxothiolan-2-yl)methyl]butanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(1,1-dioxothiolan-2-yl)methyl]butanamide
PubChem CID81039235
Molecular FormulaC9H18N2O3S
Molecular Weight234.32 g/mol
Exact Mass234.10
IUPAC Name(2S)-2-amino-N-[(1,1-dioxothiolan-2-yl)methyl]butanamide
SMILESCC[C@H](N)C(=O)NCC1CCCS1(=O)=O
InChIInChI=1S/C9H18N2O3S/c1-2-8(10)9(12)11-6-7-4-3-5-15(7,13)14/h7-8H,2-6,10H2,1H3,(H,11,12)/t7?,8-/m0/s1
InChIKeyAZJAWNMRRVCNIX-MQWKRIRWSA-N
XLogP-0.58
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.32
LogP ≤ 5-0.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-N-[(1,1-dioxothiolan-2-yl)methyl]-3-methoxypropanamide
CID 81100896
(2R)-2-amino-N-[(1,1-dioxothiolan-2-yl)methyl]-3,3-dimethylbutanamide
CID 103930251
(2R)-2-amino-N-[(1,1-dioxothiolan-2-yl)methyl]-3-(4-hydroxyphenyl)propanamide
CID 104905375
ethyl N-[(1,1-dioxothiolan-2-yl)methyl]carbamate
CID 81046471
6-amino-N-[(1,1-dioxothiolan-2-yl)methyl]-4-ethylhexanamide
CID 81039232
N-[(1,1-dioxothiolan-2-yl)methyl]-2-(propan-2-ylamino)acetamide
CID 81038798
ethyl 2-[(1,1-dioxothiolan-2-yl)methylamino]butanoate
CID 81039682
1-butyl-3-[[(2S)-1,1-dioxothiolan-2-yl]methyl]urea
CID 97027617
N-butan-2-yl-2-[(1,1-dioxothiolan-2-yl)methylamino]propanamide
CID 81040006
N-[(1,1-dioxothiolan-2-yl)methyl]-2-sulfanylacetamide
CID 81046326
1-[[(2S)-1,1-dioxothiolan-2-yl]methyl]-3-pentylurea
CID 97027573
N-[[(2R)-1,1-dioxothiolan-2-yl]methyl]-2-ethylbutan-1-amine
CID 97053070

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(1,1-dioxothiolan-2-yl)methyl]butanamide?
The IUPAC name of (2S)-2-amino-N-[(1,1-dioxothiolan-2-yl)methyl]butanamide (CID 81039235) is (2S)-2-amino-N-[(1,1-dioxothiolan-2-yl)methyl]butanamide.
What is the SMILES notation for (2S)-2-amino-N-[(1,1-dioxothiolan-2-yl)methyl]butanamide?
The canonical SMILES for (2S)-2-amino-N-[(1,1-dioxothiolan-2-yl)methyl]butanamide is CC[C@H](N)C(=O)NCC1CCCS1(=O)=O.
What is the InChIKey of (2S)-2-amino-N-[(1,1-dioxothiolan-2-yl)methyl]butanamide?
The InChIKey is AZJAWNMRRVCNIX-MQWKRIRWSA-N. The full InChI is InChI=1S/C9H18N2O3S/c1-2-8(10)9(12)11-6-7-4-3-5-15(7,13)14/h7-8H,2-6,10H2,1H3,(H,11,12)/t7?,8-/m0/s1.
What are the key properties of (2S)-2-amino-N-[(1,1-dioxothiolan-2-yl)methyl]butanamide?
(2S)-2-amino-N-[(1,1-dioxothiolan-2-yl)methyl]butanamide has a molecular weight of 234.32 g/mol, XLogP of -0.58, 4 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-2-yl)methyl]butanamide is sourced from PubChem (CID 81039235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).