2-(thiane-4-carbonylamino)propanoic acid

C9H15NO3S — CID 119348546

IUPAC2-(thiane-4-carbonylamino)propanoic acid
SMILESCC(NC(=O)C1CCSCC1)C(=O)O
InChIInChI=1S/C9H15NO3S/c1-6(9(12)13)10-8(11)7-2-4-14-5-3-7/h6-7H,2-5H2,1H3,(H,10,11)(H,12,13)
InChIKeyVFUFLAKHXYXWNA-UHFFFAOYSA-N
MW217.29 g/mol
LogP0.72
Rot. Bonds3

About 2-(thiane-4-carbonylamino)propanoic acid

2-(thiane-4-carbonylamino)propanoic acid (PubChem CID 119348546) has the molecular formula C9H15NO3S and a molecular weight of 217.29 g/mol. Its IUPAC name is 2-(thiane-4-carbonylamino)propanoic acid.

Molecular Properties

Compound Name2-(thiane-4-carbonylamino)propanoic acid
PubChem CID119348546
Molecular FormulaC9H15NO3S
Molecular Weight217.29 g/mol
Exact Mass217.08
IUPAC Name2-(thiane-4-carbonylamino)propanoic acid
SMILESCC(NC(=O)C1CCSCC1)C(=O)O
InChIInChI=1S/C9H15NO3S/c1-6(9(12)13)10-8(11)7-2-4-14-5-3-7/h6-7H,2-5H2,1H3,(H,10,11)(H,12,13)
InChIKeyVFUFLAKHXYXWNA-UHFFFAOYSA-N
XLogP0.72
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.29
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,3S)-3-methyl-2-(thiane-4-carbonylamino)pentanoic acid
CID 110837216
2-[2-(cyclopentanecarbonylamino)propanoylamino]propanoic acid
CID 119225683
2-[(3,3-difluorocyclobutanecarbonyl)amino]propanoic acid
CID 119348545
(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]propanoic acid
CID 79526672
2-[[4-(cyclopentanecarbonylamino)cyclohexanecarbonyl]amino]propanoic acid
CID 119225718
2-[(4-phenylcyclohexanecarbonyl)amino]propanoic acid
CID 119225869
2-(cyclohex-3-ene-1-carbonylamino)propanoic acid
CID 24705199
2-(dicyclopropylmethylcarbamoylamino)propanoic acid
CID 61480782
N-(4-hydroxybutan-2-yl)thiolane-3-carboxamide
CID 115283671
(2S)-2-[[(3S)-piperidine-3-carbonyl]amino]propanoic acid
CID 81139769
(2S)-2-[[(2S)-2-(cyclopentanecarbonylamino)-3-methylbutanoyl]amino]propanoic acid
CID 54371595
(2R)-2-[3-(cyclopentanecarbonylamino)butanoylamino]propanoic acid
CID 119244671

Frequently Asked Questions

What is the IUPAC name of 2-(thiane-4-carbonylamino)propanoic acid?
The IUPAC name of 2-(thiane-4-carbonylamino)propanoic acid (CID 119348546) is 2-(thiane-4-carbonylamino)propanoic acid.
What is the SMILES notation for 2-(thiane-4-carbonylamino)propanoic acid?
The canonical SMILES for 2-(thiane-4-carbonylamino)propanoic acid is CC(NC(=O)C1CCSCC1)C(=O)O.
What is the InChIKey of 2-(thiane-4-carbonylamino)propanoic acid?
The InChIKey is VFUFLAKHXYXWNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO3S/c1-6(9(12)13)10-8(11)7-2-4-14-5-3-7/h6-7H,2-5H2,1H3,(H,10,11)(H,12,13).
What are the key properties of 2-(thiane-4-carbonylamino)propanoic acid?
2-(thiane-4-carbonylamino)propanoic acid has a molecular weight of 217.29 g/mol, XLogP of 0.72, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(thiane-4-carbonylamino)propanoic acid is sourced from PubChem (CID 119348546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).