(2R)-2-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonylamino)-4-methylsulfanylbutanoic acid

C16H27NO3S — CID 104906147

IUPAC(2R)-2-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonylamino)-4-methylsulfanylbutanoic acid
SMILESCSCC[C@@H](NC(=O)C1CCC2CCCCC2C1)C(=O)O
InChIInChI=1S/C16H27NO3S/c1-21-9-8-14(16(19)20)17-15(18)13-7-6-11-4-2-3-5-12(11)10-13/h11-14H,2-10H2,1H3,(H,17,18)(H,19,20)/t11?,12?,13?,14-/m1/s1
InChIKeyWLAFEMIHWGBLRP-SLDMJWGPSA-N
MW313.46 g/mol
LogP2.92
Rot. Bonds6

About (2R)-2-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonylamino)-4-methylsulfanylbutanoic acid

(2R)-2-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonylamino)-4-methylsulfanylbutanoic acid (PubChem CID 104906147) has the molecular formula C16H27NO3S and a molecular weight of 313.46 g/mol. Its IUPAC name is (2R)-2-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonylamino)-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonylamino)-4-methylsulfanylbutanoic acid
PubChem CID104906147
Molecular FormulaC16H27NO3S
Molecular Weight313.46 g/mol
Exact Mass313.17
IUPAC Name(2R)-2-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonylamino)-4-methylsulfanylbutanoic acid
SMILESCSCC[C@@H](NC(=O)C1CCC2CCCCC2C1)C(=O)O
InChIInChI=1S/C16H27NO3S/c1-21-9-8-14(16(19)20)17-15(18)13-7-6-11-4-2-3-5-12(11)10-13/h11-14H,2-10H2,1H3,(H,17,18)(H,19,20)/t11?,12?,13?,14-/m1/s1
InChIKeyWLAFEMIHWGBLRP-SLDMJWGPSA-N
XLogP2.92
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.46
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2R)-2-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonylamino)-4-methylsulfanylbutanoic acid with MolForge

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Related Compounds

(2S)-2-(cyclohexanecarbonylamino)-4-methylsulfanylbutanoic acid
CID 40617599
2-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonylamino)-4-[(2-methylpropan-2-yl)oxy]butanoic acid
CID 120533750
4-methylsulfanyl-2-(piperidine-3-carbonylamino)butanoic acid
CID 61158625
(2R)-2-[(5-methyloxolane-3-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 104979110
(2R)-2-[(2-aminocycloheptanecarbonyl)amino]-4-methylsulfanylbutanoic acid
CID 104909206
(2R)-4-methylsulfanyl-2-(thiane-2-carbonylamino)butanoic acid
CID 104906428
(2R)-4-methylsulfanyl-2-(thiolane-2-carbonylamino)butanoic acid
CID 104906552
4-methylsulfanyl-2-[[(2S)-oxolane-2-carbonyl]amino]butanoic acid
CID 104855478
(2R)-4-methylsulfanyl-2-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]butanoic acid
CID 104906468
(2S)-4-methylsulfanyl-2-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]butanoic acid
CID 104621967
4-methylsulfanyl-2-[(5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl)amino]butanoic acid
CID 43353443
2-[(2-cyclohexylacetyl)amino]-4-methylsulfanylbutanoic acid
CID 43183375

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonylamino)-4-methylsulfanylbutanoic acid?
The IUPAC name of (2R)-2-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonylamino)-4-methylsulfanylbutanoic acid (CID 104906147) is (2R)-2-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonylamino)-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2R)-2-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonylamino)-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2R)-2-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonylamino)-4-methylsulfanylbutanoic acid is CSCC[C@@H](NC(=O)C1CCC2CCCCC2C1)C(=O)O.
What is the InChIKey of (2R)-2-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonylamino)-4-methylsulfanylbutanoic acid?
The InChIKey is WLAFEMIHWGBLRP-SLDMJWGPSA-N. The full InChI is InChI=1S/C16H27NO3S/c1-21-9-8-14(16(19)20)17-15(18)13-7-6-11-4-2-3-5-12(11)10-13/h11-14H,2-10H2,1H3,(H,17,18)(H,19,20)/t11?,12?,13?,14-/m1/s1.
What are the key properties of (2R)-2-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonylamino)-4-methylsulfanylbutanoic acid?
(2R)-2-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonylamino)-4-methylsulfanylbutanoic acid has a molecular weight of 313.46 g/mol, XLogP of 2.92, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonylamino)-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 104906147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).