2-amino-3-(thian-4-yl)propanoic acid

C8H15NO2S — CID 22309155

IUPAC2-amino-3-(thian-4-yl)propanoic acid
SMILESNC(CC1CCSCC1)C(=O)O
InChIInChI=1S/C8H15NO2S/c9-7(8(10)11)5-6-1-3-12-4-2-6/h6-7H,1-5,9H2,(H,10,11)
InChIKeyLSXRSOYEGNHAGL-UHFFFAOYSA-N
MW189.28 g/mol
LogP0.93
Rot. Bonds3

About 2-amino-3-(thian-4-yl)propanoic acid

2-amino-3-(thian-4-yl)propanoic acid (PubChem CID 22309155) has the molecular formula C8H15NO2S and a molecular weight of 189.28 g/mol. Its IUPAC name is 2-amino-3-(thian-4-yl)propanoic acid.

Molecular Properties

Compound Name2-amino-3-(thian-4-yl)propanoic acid
PubChem CID22309155
Molecular FormulaC8H15NO2S
Molecular Weight189.28 g/mol
Exact Mass189.08
IUPAC Name2-amino-3-(thian-4-yl)propanoic acid
SMILESNC(CC1CCSCC1)C(=O)O
InChIInChI=1S/C8H15NO2S/c9-7(8(10)11)5-6-1-3-12-4-2-6/h6-7H,1-5,9H2,(H,10,11)
InChIKeyLSXRSOYEGNHAGL-UHFFFAOYSA-N
XLogP0.93
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.28
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-7-[(3S)-3-amino-3-carboxypropyl]sulfanyl-5-methylheptanoic acid
CID 60199955
2-Amino-3-(thiolan-3-yl)propanoic acid hydrochloride
CID 137943440
2-Amino-3-(thiolan-3-yl)propanoic acid
CID 82653677
2-Amino-7-(3-amino-3-carboxypropyl)sulfanyl-5-methylheptanoic acid
CID 72680756
2-Amino-3-fluoro-3-(thian-4-yl)propanoic acid
CID 105460346
2-Amino-4-fluoro-4-(thian-4-yl)butanoic acid
CID 105477656
Methyl 2-amino-3-fluoro-3-(thian-4-yl)propanoate
CID 105477657
2-Amino-3,3-difluoro-3-(thian-4-yl)propanoic acid
CID 105482933
2-Amino-3-(1,1-dioxothian-4-yl)-3-fluoropropanoic acid
CID 105501248
2-Amino-4,4-difluoro-4-(thian-4-yl)butanoic acid
CID 105501385
2-Amino-5-ethylsulfanylhexanoic acid
CID 12467727
2-Amino-5-ethylsulfanyl-3,5-dimethylhexanoic acid
CID 12467728

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(thian-4-yl)propanoic acid?
The IUPAC name of 2-amino-3-(thian-4-yl)propanoic acid (CID 22309155) is 2-amino-3-(thian-4-yl)propanoic acid.
What is the SMILES notation for 2-amino-3-(thian-4-yl)propanoic acid?
The canonical SMILES for 2-amino-3-(thian-4-yl)propanoic acid is NC(CC1CCSCC1)C(=O)O.
What is the InChIKey of 2-amino-3-(thian-4-yl)propanoic acid?
The InChIKey is LSXRSOYEGNHAGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO2S/c9-7(8(10)11)5-6-1-3-12-4-2-6/h6-7H,1-5,9H2,(H,10,11).
What are the key properties of 2-amino-3-(thian-4-yl)propanoic acid?
2-amino-3-(thian-4-yl)propanoic acid has a molecular weight of 189.28 g/mol, XLogP of 0.93, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(thian-4-yl)propanoic acid is sourced from PubChem (CID 22309155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).