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

C8H15NO4S — CID 40546545

IUPACmethyl (2S)-2-[[(3S)-1,1-dioxothiolan-3-yl]amino]propanoate
SMILESCOC(=O)[C@H](C)N[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C8H15NO4S/c1-6(8(10)13-2)9-7-3-4-14(11,12)5-7/h6-7,9H,3-5H2,1-2H3/t6-,7-/m0/s1
InChIKeyUKDXMMUQNCHYJF-BQBZGAKWSA-N
MW221.28 g/mol
LogP-0.68
Rot. Bonds3

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

methyl (2S)-2-[[(3S)-1,1-dioxothiolan-3-yl]amino]propanoate (PubChem CID 40546545) has the molecular formula C8H15NO4S and a molecular weight of 221.28 g/mol. Its IUPAC name is methyl (2S)-2-[[(3S)-1,1-dioxothiolan-3-yl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(3S)-1,1-dioxothiolan-3-yl]amino]propanoate
PubChem CID40546545
Molecular FormulaC8H15NO4S
Molecular Weight221.28 g/mol
Exact Mass221.07
IUPAC Namemethyl (2S)-2-[[(3S)-1,1-dioxothiolan-3-yl]amino]propanoate
SMILESCOC(=O)[C@H](C)N[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C8H15NO4S/c1-6(8(10)13-2)9-7-3-4-14(11,12)5-7/h6-7,9H,3-5H2,1-2H3/t6-,7-/m0/s1
InChIKeyUKDXMMUQNCHYJF-BQBZGAKWSA-N
XLogP-0.68
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.28
LogP ≤ 5-0.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2S)-2-[[(3R)-1,1-dioxothiolan-3-yl]amino]propanoate
CID 7740869
methyl 2-[(1,1-dioxothiolan-3-yl)amino]-3-methylpentanoate
CID 43839832
2-[(1,1-dioxothiolan-3-yl)amino]-N-(2-methoxyethyl)propanamide
CID 43086730
2-[(1,1-dioxothian-4-yl)amino]propanamide
CID 43545283
2-[(1,1-dioxothiolan-3-yl)amino]-N,N-diethylpropanamide
CID 43112784
2-[(1,1-dioxothiolan-3-yl)amino]-N-ethylpropanamide
CID 43085824
(2R)-2-amino-N-(1,1-dioxothiolan-3-yl)propanamide
CID 78972072
2-[(1,1-dioxothiolan-3-yl)amino]propan-1-ol
CID 61058037
methyl 2-bromo-3-[(1,1-dioxothiolan-3-yl)amino]propanoate
CID 103231379
methyl N-(1,1-dioxothiolan-3-yl)carbamate
CID 2999519
methyl 2-cyclopropyl-2-[(1,1-dioxothian-4-yl)amino]acetate
CID 103239258
N-cyclopropyl-2-[(1,1-dioxothian-3-yl)amino]propanamide
CID 63921950

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(3S)-1,1-dioxothiolan-3-yl]amino]propanoate?
The IUPAC name of methyl (2S)-2-[[(3S)-1,1-dioxothiolan-3-yl]amino]propanoate (CID 40546545) is methyl (2S)-2-[[(3S)-1,1-dioxothiolan-3-yl]amino]propanoate.
What is the SMILES notation for methyl (2S)-2-[[(3S)-1,1-dioxothiolan-3-yl]amino]propanoate?
The canonical SMILES for methyl (2S)-2-[[(3S)-1,1-dioxothiolan-3-yl]amino]propanoate is COC(=O)[C@H](C)N[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of methyl (2S)-2-[[(3S)-1,1-dioxothiolan-3-yl]amino]propanoate?
The InChIKey is UKDXMMUQNCHYJF-BQBZGAKWSA-N. The full InChI is InChI=1S/C8H15NO4S/c1-6(8(10)13-2)9-7-3-4-14(11,12)5-7/h6-7,9H,3-5H2,1-2H3/t6-,7-/m0/s1.
What are the key properties of methyl (2S)-2-[[(3S)-1,1-dioxothiolan-3-yl]amino]propanoate?
methyl (2S)-2-[[(3S)-1,1-dioxothiolan-3-yl]amino]propanoate has a molecular weight of 221.28 g/mol, XLogP of -0.68, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(3S)-1,1-dioxothiolan-3-yl]amino]propanoate is sourced from PubChem (CID 40546545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).