(2S)-2-[[(3S,5R)-3,5-dimethylpiperidine-1-carbonyl]amino]-4-methylsulfanylbutanoic acid

C13H24N2O3S — CID 7096770

IUPAC(2S)-2-[[(3S,5R)-3,5-dimethylpiperidine-1-carbonyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)N1C[C@H](C)C[C@H](C)C1)C(=O)O
InChIInChI=1S/C13H24N2O3S/c1-9-6-10(2)8-15(7-9)13(18)14-11(12(16)17)4-5-19-3/h9-11H,4-8H2,1-3H3,(H,14,18)(H,16,17)/t9-,10+,11-/m0/s1
InChIKeyOVFIUQGJCHMKMT-AXFHLTTASA-N
MW288.41 g/mol
LogP1.88
Rot. Bonds5

About (2S)-2-[[(3S,5R)-3,5-dimethylpiperidine-1-carbonyl]amino]-4-methylsulfanylbutanoic acid

(2S)-2-[[(3S,5R)-3,5-dimethylpiperidine-1-carbonyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 7096770) has the molecular formula C13H24N2O3S and a molecular weight of 288.41 g/mol. Its IUPAC name is (2S)-2-[[(3S,5R)-3,5-dimethylpiperidine-1-carbonyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(3S,5R)-3,5-dimethylpiperidine-1-carbonyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID7096770
Molecular FormulaC13H24N2O3S
Molecular Weight288.41 g/mol
Exact Mass288.15
IUPAC Name(2S)-2-[[(3S,5R)-3,5-dimethylpiperidine-1-carbonyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)N1C[C@H](C)C[C@H](C)C1)C(=O)O
InChIInChI=1S/C13H24N2O3S/c1-9-6-10(2)8-15(7-9)13(18)14-11(12(16)17)4-5-19-3/h9-11H,4-8H2,1-3H3,(H,14,18)(H,16,17)/t9-,10+,11-/m0/s1
InChIKeyOVFIUQGJCHMKMT-AXFHLTTASA-N
XLogP1.88
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.41
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(3S,5R)-3,5-dimethylpiperidine-1-carbonyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-[[(3S,5R)-3,5-dimethylpiperidine-1-carbonyl]amino]-4-methylsulfanylbutanoic acid (CID 7096770) is (2S)-2-[[(3S,5R)-3,5-dimethylpiperidine-1-carbonyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[[(3S,5R)-3,5-dimethylpiperidine-1-carbonyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[[(3S,5R)-3,5-dimethylpiperidine-1-carbonyl]amino]-4-methylsulfanylbutanoic acid is CSCC[C@H](NC(=O)N1C[C@H](C)C[C@H](C)C1)C(=O)O.
What is the InChIKey of (2S)-2-[[(3S,5R)-3,5-dimethylpiperidine-1-carbonyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is OVFIUQGJCHMKMT-AXFHLTTASA-N. The full InChI is InChI=1S/C13H24N2O3S/c1-9-6-10(2)8-15(7-9)13(18)14-11(12(16)17)4-5-19-3/h9-11H,4-8H2,1-3H3,(H,14,18)(H,16,17)/t9-,10+,11-/m0/s1.
What are the key properties of (2S)-2-[[(3S,5R)-3,5-dimethylpiperidine-1-carbonyl]amino]-4-methylsulfanylbutanoic acid?
(2S)-2-[[(3S,5R)-3,5-dimethylpiperidine-1-carbonyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 288.41 g/mol, XLogP of 1.88, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(3S,5R)-3,5-dimethylpiperidine-1-carbonyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 7096770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).