(2R)-2-acetamido-3-spiro[3.5]nonan-3-ylsulfanylpropanoic acid

C14H23NO3S — CID 107774785

IUPAC(2R)-2-acetamido-3-spiro[3.5]nonan-3-ylsulfanylpropanoic acid
SMILESCC(=O)N[C@@H](CSC1CCC12CCCCC2)C(=O)O
InChIInChI=1S/C14H23NO3S/c1-10(16)15-11(13(17)18)9-19-12-5-8-14(12)6-3-2-4-7-14/h11-12H,2-9H2,1H3,(H,15,16)(H,17,18)/t11-,12?/m0/s1
InChIKeyWGDHLQLYTNVRBF-PXYINDEMSA-N
MW285.41 g/mol
LogP2.42
Rot. Bonds5

About (2R)-2-acetamido-3-spiro[3.5]nonan-3-ylsulfanylpropanoic acid

(2R)-2-acetamido-3-spiro[3.5]nonan-3-ylsulfanylpropanoic acid (PubChem CID 107774785) has the molecular formula C14H23NO3S and a molecular weight of 285.41 g/mol. Its IUPAC name is (2R)-2-acetamido-3-spiro[3.5]nonan-3-ylsulfanylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-acetamido-3-spiro[3.5]nonan-3-ylsulfanylpropanoic acid
PubChem CID107774785
Molecular FormulaC14H23NO3S
Molecular Weight285.41 g/mol
Exact Mass285.14
IUPAC Name(2R)-2-acetamido-3-spiro[3.5]nonan-3-ylsulfanylpropanoic acid
SMILESCC(=O)N[C@@H](CSC1CCC12CCCCC2)C(=O)O
InChIInChI=1S/C14H23NO3S/c1-10(16)15-11(13(17)18)9-19-12-5-8-14(12)6-3-2-4-7-14/h11-12H,2-9H2,1H3,(H,15,16)(H,17,18)/t11-,12?/m0/s1
InChIKeyWGDHLQLYTNVRBF-PXYINDEMSA-N
XLogP2.42
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.41
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-acetamido-3-(4-methylcyclohexyl)sulfanylpropanoic acid
CID 64748705
(2R)-2-acetamido-3-(cyclopentylmethylsulfanyl)propanoic acid
CID 107774767
(2R)-2-acetamido-3-(3,4-dimethylcyclohexyl)sulfanylpropanoic acid
CID 107774621
(2R)-2-acetamido-3-[2-(cyclopentylamino)-2-oxoethyl]sulfanylpropanoic acid
CID 107774237
(2S)-2-acetamido-3-[[(2S)-2-acetamido-2-carboxyethyl]disulfanyl]propanoic acid
CID 11461484
2-acetamido-3-(6-oxa-2-thiaspiro[4.5]decan-9-ylsulfanyl)propanoic acid
CID 79905395
2-acetamido-3-[(1-hydroxycycloheptyl)methylamino]propanoic acid
CID 65122370
(2R)-2-acetamido-3-[[5-[[(2R)-2-acetamido-2-carboxyethyl]sulfanylmethyl]oxolan-2-yl]methylsulfanyl]propanoic acid
CID 122630814
(2R)-2-acetamido-3-(3-methoxycyclohexyl)sulfanylpropanoic acid
CID 107774331
(2S)-2-acetamido-3-hydroxysulfanylpropanoic acid
CID 177062913
sodium 2-acetamido-3-ethylsulfanylpropanoic acid
CID 170452671
(2R)-2-acetamido-3-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylpropanoic acid
CID 107774480

Frequently Asked Questions

What is the IUPAC name of (2R)-2-acetamido-3-spiro[3.5]nonan-3-ylsulfanylpropanoic acid?
The IUPAC name of (2R)-2-acetamido-3-spiro[3.5]nonan-3-ylsulfanylpropanoic acid (CID 107774785) is (2R)-2-acetamido-3-spiro[3.5]nonan-3-ylsulfanylpropanoic acid.
What is the SMILES notation for (2R)-2-acetamido-3-spiro[3.5]nonan-3-ylsulfanylpropanoic acid?
The canonical SMILES for (2R)-2-acetamido-3-spiro[3.5]nonan-3-ylsulfanylpropanoic acid is CC(=O)N[C@@H](CSC1CCC12CCCCC2)C(=O)O.
What is the InChIKey of (2R)-2-acetamido-3-spiro[3.5]nonan-3-ylsulfanylpropanoic acid?
The InChIKey is WGDHLQLYTNVRBF-PXYINDEMSA-N. The full InChI is InChI=1S/C14H23NO3S/c1-10(16)15-11(13(17)18)9-19-12-5-8-14(12)6-3-2-4-7-14/h11-12H,2-9H2,1H3,(H,15,16)(H,17,18)/t11-,12?/m0/s1.
What are the key properties of (2R)-2-acetamido-3-spiro[3.5]nonan-3-ylsulfanylpropanoic acid?
(2R)-2-acetamido-3-spiro[3.5]nonan-3-ylsulfanylpropanoic acid has a molecular weight of 285.41 g/mol, XLogP of 2.42, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-acetamido-3-spiro[3.5]nonan-3-ylsulfanylpropanoic acid is sourced from PubChem (CID 107774785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).