methyl (2S)-2-[(4-methylpiperidine-1-carbonyl)amino]-4-methylsulfanylbutanoate

C13H24N2O3S — CID 2033177

IUPACmethyl (2S)-2-[(4-methylpiperidine-1-carbonyl)amino]-4-methylsulfanylbutanoate
SMILESCOC(=O)[C@H](CCSC)NC(=O)N1CCC(C)CC1
InChIInChI=1S/C13H24N2O3S/c1-10-4-7-15(8-5-10)13(17)14-11(6-9-19-3)12(16)18-2/h10-11H,4-9H2,1-3H3,(H,14,17)/t11-/m0/s1
InChIKeyIUTIHVMSVCXDGJ-NSHDSACASA-N
MW288.41 g/mol
LogP1.72
Rot. Bonds5

About methyl (2S)-2-[(4-methylpiperidine-1-carbonyl)amino]-4-methylsulfanylbutanoate

methyl (2S)-2-[(4-methylpiperidine-1-carbonyl)amino]-4-methylsulfanylbutanoate (PubChem CID 2033177) has the molecular formula C13H24N2O3S and a molecular weight of 288.41 g/mol. Its IUPAC name is methyl (2S)-2-[(4-methylpiperidine-1-carbonyl)amino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(4-methylpiperidine-1-carbonyl)amino]-4-methylsulfanylbutanoate
PubChem CID2033177
Molecular FormulaC13H24N2O3S
Molecular Weight288.41 g/mol
Exact Mass288.15
IUPAC Namemethyl (2S)-2-[(4-methylpiperidine-1-carbonyl)amino]-4-methylsulfanylbutanoate
SMILESCOC(=O)[C@H](CCSC)NC(=O)N1CCC(C)CC1
InChIInChI=1S/C13H24N2O3S/c1-10-4-7-15(8-5-10)13(17)14-11(6-9-19-3)12(16)18-2/h10-11H,4-9H2,1-3H3,(H,14,17)/t11-/m0/s1
InChIKeyIUTIHVMSVCXDGJ-NSHDSACASA-N
XLogP1.72
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.41
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(4-methylpiperidine-1-carbonyl)amino]-4-methylsulfanylbutanoate?
The IUPAC name of methyl (2S)-2-[(4-methylpiperidine-1-carbonyl)amino]-4-methylsulfanylbutanoate (CID 2033177) is methyl (2S)-2-[(4-methylpiperidine-1-carbonyl)amino]-4-methylsulfanylbutanoate.
What is the SMILES notation for methyl (2S)-2-[(4-methylpiperidine-1-carbonyl)amino]-4-methylsulfanylbutanoate?
The canonical SMILES for methyl (2S)-2-[(4-methylpiperidine-1-carbonyl)amino]-4-methylsulfanylbutanoate is COC(=O)[C@H](CCSC)NC(=O)N1CCC(C)CC1.
What is the InChIKey of methyl (2S)-2-[(4-methylpiperidine-1-carbonyl)amino]-4-methylsulfanylbutanoate?
The InChIKey is IUTIHVMSVCXDGJ-NSHDSACASA-N. The full InChI is InChI=1S/C13H24N2O3S/c1-10-4-7-15(8-5-10)13(17)14-11(6-9-19-3)12(16)18-2/h10-11H,4-9H2,1-3H3,(H,14,17)/t11-/m0/s1.
What are the key properties of methyl (2S)-2-[(4-methylpiperidine-1-carbonyl)amino]-4-methylsulfanylbutanoate?
methyl (2S)-2-[(4-methylpiperidine-1-carbonyl)amino]-4-methylsulfanylbutanoate has a molecular weight of 288.41 g/mol, XLogP of 1.72, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(4-methylpiperidine-1-carbonyl)amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 2033177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).