2-amino-3-(thian-2-ylmethylamino)propanoic acid

C9H18N2O2S — CID 80612859

IUPAC2-amino-3-(thian-2-ylmethylamino)propanoic acid
SMILESNC(CNCC1CCCCS1)C(=O)O
InChIInChI=1S/C9H18N2O2S/c10-8(9(12)13)6-11-5-7-3-1-2-4-14-7/h7-8,11H,1-6,10H2,(H,12,13)
InChIKeyWPRSZBPADNTQIF-UHFFFAOYSA-N
MW218.32 g/mol
LogP0.27
Rot. Bonds5

About 2-amino-3-(thian-2-ylmethylamino)propanoic acid

2-amino-3-(thian-2-ylmethylamino)propanoic acid (PubChem CID 80612859) has the molecular formula C9H18N2O2S and a molecular weight of 218.32 g/mol. Its IUPAC name is 2-amino-3-(thian-2-ylmethylamino)propanoic acid.

Molecular Properties

Compound Name2-amino-3-(thian-2-ylmethylamino)propanoic acid
PubChem CID80612859
Molecular FormulaC9H18N2O2S
Molecular Weight218.32 g/mol
Exact Mass218.11
IUPAC Name2-amino-3-(thian-2-ylmethylamino)propanoic acid
SMILESNC(CNCC1CCCCS1)C(=O)O
InChIInChI=1S/C9H18N2O2S/c10-8(9(12)13)6-11-5-7-3-1-2-4-14-7/h7-8,11H,1-6,10H2,(H,12,13)
InChIKeyWPRSZBPADNTQIF-UHFFFAOYSA-N
XLogP0.27
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.32
LogP ≤ 50.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-phenyl-3-(thian-2-ylmethylamino)propanoic acid
CID 80600296
2-methyl-N-(thian-2-ylmethyl)propan-1-amine
CID 80593621
2-oxo-2-(thian-2-ylmethylamino)acetic acid
CID 80613174
5-(thian-2-ylmethylamino)pentanoic acid
CID 103257954
1-pyrrolidin-1-yl-2-(thian-2-ylmethylamino)ethanone
CID 80600916
ethyl 2-methyl-3-(thiolan-2-ylmethylamino)propanoate
CID 80585302
(2R)-1-(thiolan-2-ylmethylamino)propan-2-ol
CID 106932334
methyl 2-(thian-2-ylmethylamino)acetate
CID 80600319
2-(thian-2-ylmethylamino)ethanol
CID 80601199
3-oxo-3-(thian-2-ylmethylamino)propanoic acid
CID 80612290
(2S)-2-amino-4-phenyl-N-(thian-2-ylmethyl)butanamide
CID 104984623
2-amino-3-[(3-hydroxycyclobutyl)methylamino]propanoic acid
CID 66007247

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(thian-2-ylmethylamino)propanoic acid?
The IUPAC name of 2-amino-3-(thian-2-ylmethylamino)propanoic acid (CID 80612859) is 2-amino-3-(thian-2-ylmethylamino)propanoic acid.
What is the SMILES notation for 2-amino-3-(thian-2-ylmethylamino)propanoic acid?
The canonical SMILES for 2-amino-3-(thian-2-ylmethylamino)propanoic acid is NC(CNCC1CCCCS1)C(=O)O.
What is the InChIKey of 2-amino-3-(thian-2-ylmethylamino)propanoic acid?
The InChIKey is WPRSZBPADNTQIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O2S/c10-8(9(12)13)6-11-5-7-3-1-2-4-14-7/h7-8,11H,1-6,10H2,(H,12,13).
What are the key properties of 2-amino-3-(thian-2-ylmethylamino)propanoic acid?
2-amino-3-(thian-2-ylmethylamino)propanoic acid has a molecular weight of 218.32 g/mol, XLogP of 0.27, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(thian-2-ylmethylamino)propanoic acid is sourced from PubChem (CID 80612859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).