2-amino-3-[(1,1-dioxothian-4-yl)amino]propanoic acid

C8H16N2O4S — CID 64583635

IUPAC2-amino-3-[(1,1-dioxothian-4-yl)amino]propanoic acid
SMILESNC(CNC1CCS(=O)(=O)CC1)C(=O)O
InChIInChI=1S/C8H16N2O4S/c9-7(8(11)12)5-10-6-1-3-15(13,14)4-2-6/h6-7,10H,1-5,9H2,(H,11,12)
InChIKeyWCQZZPBFPHPWQA-UHFFFAOYSA-N
MW236.29 g/mol
LogP-1.43
Rot. Bonds4

About 2-amino-3-[(1,1-dioxothian-4-yl)amino]propanoic acid

2-amino-3-[(1,1-dioxothian-4-yl)amino]propanoic acid (PubChem CID 64583635) has the molecular formula C8H16N2O4S and a molecular weight of 236.29 g/mol. Its IUPAC name is 2-amino-3-[(1,1-dioxothian-4-yl)amino]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[(1,1-dioxothian-4-yl)amino]propanoic acid
PubChem CID64583635
Molecular FormulaC8H16N2O4S
Molecular Weight236.29 g/mol
Exact Mass236.08
IUPAC Name2-amino-3-[(1,1-dioxothian-4-yl)amino]propanoic acid
SMILESNC(CNC1CCS(=O)(=O)CC1)C(=O)O
InChIInChI=1S/C8H16N2O4S/c9-7(8(11)12)5-10-6-1-3-15(13,14)4-2-6/h6-7,10H,1-5,9H2,(H,11,12)
InChIKeyWCQZZPBFPHPWQA-UHFFFAOYSA-N
XLogP-1.43
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.29
LogP ≤ 5-1.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-3-(cyclohexylamino)propanoic acid
CID 64582225
3-[(1,1-dioxothian-4-yl)amino]-2-hydroxypropanamide
CID 106170603
3-(cyclobutylamino)-2-(1,1-dioxothian-4-yl)propanoic acid
CID 117239504
2-(cyclopropylamino)-1-(1,1-dioxothian-4-yl)ethanol
CID 117238530
5-[(1,1-dioxothian-4-yl)amino]pentanamide
CID 106233333
2-amino-3-(cycloheptylamino)propanamide
CID 103237250
2-amino-3-(cyclooctylamino)propanamide
CID 103233108
1-amino-3-[(1,1-dioxothiolan-3-yl)amino]propan-2-ol
CID 82283753
2-(cyclobutylamino)-1-(1,1-dioxothian-4-yl)ethanol
CID 117238543
2-amino-3-[(2,3-dimethylcyclopentyl)amino]propanoic acid
CID 64922286
(2R)-2-amino-N-(1,1-dioxothian-4-yl)-4-methylsulfanylbutanamide
CID 104907039
methyl 2-bromo-3-[(1,1-dioxothiolan-3-yl)amino]propanoate
CID 103231379

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[(1,1-dioxothian-4-yl)amino]propanoic acid?
The IUPAC name of 2-amino-3-[(1,1-dioxothian-4-yl)amino]propanoic acid (CID 64583635) is 2-amino-3-[(1,1-dioxothian-4-yl)amino]propanoic acid.
What is the SMILES notation for 2-amino-3-[(1,1-dioxothian-4-yl)amino]propanoic acid?
The canonical SMILES for 2-amino-3-[(1,1-dioxothian-4-yl)amino]propanoic acid is NC(CNC1CCS(=O)(=O)CC1)C(=O)O.
What is the InChIKey of 2-amino-3-[(1,1-dioxothian-4-yl)amino]propanoic acid?
The InChIKey is WCQZZPBFPHPWQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2O4S/c9-7(8(11)12)5-10-6-1-3-15(13,14)4-2-6/h6-7,10H,1-5,9H2,(H,11,12).
What are the key properties of 2-amino-3-[(1,1-dioxothian-4-yl)amino]propanoic acid?
2-amino-3-[(1,1-dioxothian-4-yl)amino]propanoic acid has a molecular weight of 236.29 g/mol, XLogP of -1.43, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[(1,1-dioxothian-4-yl)amino]propanoic acid is sourced from PubChem (CID 64583635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).