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

C9H15NO3S — CID 80612290

IUPAC3-oxo-3-(thian-2-ylmethylamino)propanoic acid
SMILESO=C(O)CC(=O)NCC1CCCCS1
InChIInChI=1S/C9H15NO3S/c11-8(5-9(12)13)10-6-7-3-1-2-4-14-7/h7H,1-6H2,(H,10,11)(H,12,13)
InChIKeyKKNRBUCYOWHXFL-UHFFFAOYSA-N
MW217.29 g/mol
LogP0.86
Rot. Bonds4

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

3-oxo-3-(thian-2-ylmethylamino)propanoic acid (PubChem CID 80612290) has the molecular formula C9H15NO3S and a molecular weight of 217.29 g/mol. Its IUPAC name is 3-oxo-3-(thian-2-ylmethylamino)propanoic acid.

Molecular Properties

Compound Name3-oxo-3-(thian-2-ylmethylamino)propanoic acid
PubChem CID80612290
Molecular FormulaC9H15NO3S
Molecular Weight217.29 g/mol
Exact Mass217.08
IUPAC Name3-oxo-3-(thian-2-ylmethylamino)propanoic acid
SMILESO=C(O)CC(=O)NCC1CCCCS1
InChIInChI=1S/C9H15NO3S/c11-8(5-9(12)13)10-6-7-3-1-2-4-14-7/h7H,1-6H2,(H,10,11)(H,12,13)
InChIKeyKKNRBUCYOWHXFL-UHFFFAOYSA-N
XLogP0.86
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.29
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

4-oxo-4-(thian-2-ylmethylamino)butanoic acid
CID 80596063
2-oxo-2-(thian-2-ylmethylamino)acetic acid
CID 80613174
2-(cyclopropylmethylamino)-N-(thian-2-ylmethyl)acetamide
CID 80600083
2-(propan-2-ylamino)-N-(thian-2-ylmethyl)acetamide
CID 80600978
5-bromo-N-(thian-2-ylmethyl)pentanamide
CID 107910332
1-(azetidin-3-ylmethyl)-3-(thian-2-ylmethyl)urea
CID 117235091
6-amino-N-(thian-2-ylmethyl)hexanamide
CID 80599983
(E)-4-oxo-4-(thian-2-ylmethylcarbamoylamino)but-2-enoic acid
CID 80601028
1-(thian-2-ylmethylcarbamoylamino)cyclopropane-1-carboxylic acid
CID 80612826
2-(methylamino)-N-(thiolan-2-ylmethyl)acetamide
CID 80584517
2,2,2-trifluoro-N-(thian-2-ylmethyl)acetamide
CID 80612943
3-hydroxy-3-methyl-4-(thian-2-ylmethylcarbamoylamino)butanoic acid
CID 80612988

Frequently Asked Questions

What is the IUPAC name of 3-oxo-3-(thian-2-ylmethylamino)propanoic acid?
The IUPAC name of 3-oxo-3-(thian-2-ylmethylamino)propanoic acid (CID 80612290) is 3-oxo-3-(thian-2-ylmethylamino)propanoic acid.
What is the SMILES notation for 3-oxo-3-(thian-2-ylmethylamino)propanoic acid?
The canonical SMILES for 3-oxo-3-(thian-2-ylmethylamino)propanoic acid is O=C(O)CC(=O)NCC1CCCCS1.
What is the InChIKey of 3-oxo-3-(thian-2-ylmethylamino)propanoic acid?
The InChIKey is KKNRBUCYOWHXFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO3S/c11-8(5-9(12)13)10-6-7-3-1-2-4-14-7/h7H,1-6H2,(H,10,11)(H,12,13).
What are the key properties of 3-oxo-3-(thian-2-ylmethylamino)propanoic acid?
3-oxo-3-(thian-2-ylmethylamino)propanoic acid has a molecular weight of 217.29 g/mol, XLogP of 0.86, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-3-(thian-2-ylmethylamino)propanoic acid is sourced from PubChem (CID 80612290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).