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

C8H16N2O3S — CID 51892168

IUPAC(2S)-2-amino-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]propanamide
SMILESC[C@H](N)C(=O)NC[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C8H16N2O3S/c1-6(9)8(11)10-4-7-2-3-14(12,13)5-7/h6-7H,2-5,9H2,1H3,(H,10,11)/t6-,7+/m0/s1
InChIKeyXJTMDRFRVHTUHI-NKWVEPMBSA-N
MW220.29 g/mol
LogP-1.12
Rot. Bonds3

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

(2S)-2-amino-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]propanamide (PubChem CID 51892168) has the molecular formula C8H16N2O3S and a molecular weight of 220.29 g/mol. Its IUPAC name is (2S)-2-amino-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]propanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]propanamide
PubChem CID51892168
Molecular FormulaC8H16N2O3S
Molecular Weight220.29 g/mol
Exact Mass220.09
IUPAC Name(2S)-2-amino-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]propanamide
SMILESC[C@H](N)C(=O)NC[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C8H16N2O3S/c1-6(9)8(11)10-4-7-2-3-14(12,13)5-7/h6-7H,2-5,9H2,1H3,(H,10,11)/t6-,7+/m0/s1
InChIKeyXJTMDRFRVHTUHI-NKWVEPMBSA-N
XLogP-1.12
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.29
LogP ≤ 5-1.12
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
3-[(1,1-dioxothiolan-3-yl)methylamino]-2-methyl-3-oxopropanoic acid
CID 114897762
2-bromo-N-[(1,1-dioxothiolan-3-yl)methyl]propanamide
CID 107904735
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-amino-N-(cyclopropylmethyl)propanamide
CID 24690233
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
2-amino-N-(cyclohexylmethyl)propanamide
CID 43215382
(2S,3R)-2-[(1,1-dioxothiolan-3-yl)methylcarbamoylamino]-3-hydroxybutanoic acid
CID 104966175
(2R)-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-2-pyrazol-1-ylpropanamide
CID 94037886

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]propanamide?
The IUPAC name of (2S)-2-amino-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]propanamide (CID 51892168) is (2S)-2-amino-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]propanamide.
What is the SMILES notation for (2S)-2-amino-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]propanamide?
The canonical SMILES for (2S)-2-amino-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]propanamide is C[C@H](N)C(=O)NC[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of (2S)-2-amino-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]propanamide?
The InChIKey is XJTMDRFRVHTUHI-NKWVEPMBSA-N. The full InChI is InChI=1S/C8H16N2O3S/c1-6(9)8(11)10-4-7-2-3-14(12,13)5-7/h6-7H,2-5,9H2,1H3,(H,10,11)/t6-,7+/m0/s1.
What are the key properties of (2S)-2-amino-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]propanamide?
(2S)-2-amino-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]propanamide has a molecular weight of 220.29 g/mol, XLogP of -1.12, 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-[[(3R)-1,1-dioxothiolan-3-yl]methyl]propanamide is sourced from PubChem (CID 51892168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).