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

C14H26N2O3S — CID 664773

IUPACmethyl (2S)-2-[(2-ethylpiperidine-1-carbonyl)amino]-4-methylsulfanylbutanoate
SMILESCCC1CCCCN1C(=O)N[C@@H](CCSC)C(=O)OC
InChIInChI=1S/C14H26N2O3S/c1-4-11-7-5-6-9-16(11)14(18)15-12(8-10-20-3)13(17)19-2/h11-12H,4-10H2,1-3H3,(H,15,18)/t11?,12-/m0/s1
InChIKeyAUKPPWQMRAQPGL-KIYNQFGBSA-N
MW302.44 g/mol
LogP2.26
Rot. Bonds6

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

methyl (2S)-2-[(2-ethylpiperidine-1-carbonyl)amino]-4-methylsulfanylbutanoate (PubChem CID 664773) has the molecular formula C14H26N2O3S and a molecular weight of 302.44 g/mol. Its IUPAC name is methyl (2S)-2-[(2-ethylpiperidine-1-carbonyl)amino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(2-ethylpiperidine-1-carbonyl)amino]-4-methylsulfanylbutanoate
PubChem CID664773
Molecular FormulaC14H26N2O3S
Molecular Weight302.44 g/mol
Exact Mass302.17
IUPAC Namemethyl (2S)-2-[(2-ethylpiperidine-1-carbonyl)amino]-4-methylsulfanylbutanoate
SMILESCCC1CCCCN1C(=O)N[C@@H](CCSC)C(=O)OC
InChIInChI=1S/C14H26N2O3S/c1-4-11-7-5-6-9-16(11)14(18)15-12(8-10-20-3)13(17)19-2/h11-12H,4-10H2,1-3H3,(H,15,18)/t11?,12-/m0/s1
InChIKeyAUKPPWQMRAQPGL-KIYNQFGBSA-N
XLogP2.26
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.44
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(2-ethylpiperidine-1-carbonyl)amino]-4-methylsulfanylbutanoate?
The IUPAC name of methyl (2S)-2-[(2-ethylpiperidine-1-carbonyl)amino]-4-methylsulfanylbutanoate (CID 664773) is methyl (2S)-2-[(2-ethylpiperidine-1-carbonyl)amino]-4-methylsulfanylbutanoate.
What is the SMILES notation for methyl (2S)-2-[(2-ethylpiperidine-1-carbonyl)amino]-4-methylsulfanylbutanoate?
The canonical SMILES for methyl (2S)-2-[(2-ethylpiperidine-1-carbonyl)amino]-4-methylsulfanylbutanoate is CCC1CCCCN1C(=O)N[C@@H](CCSC)C(=O)OC.
What is the InChIKey of methyl (2S)-2-[(2-ethylpiperidine-1-carbonyl)amino]-4-methylsulfanylbutanoate?
The InChIKey is AUKPPWQMRAQPGL-KIYNQFGBSA-N. The full InChI is InChI=1S/C14H26N2O3S/c1-4-11-7-5-6-9-16(11)14(18)15-12(8-10-20-3)13(17)19-2/h11-12H,4-10H2,1-3H3,(H,15,18)/t11?,12-/m0/s1.
What are the key properties of methyl (2S)-2-[(2-ethylpiperidine-1-carbonyl)amino]-4-methylsulfanylbutanoate?
methyl (2S)-2-[(2-ethylpiperidine-1-carbonyl)amino]-4-methylsulfanylbutanoate has a molecular weight of 302.44 g/mol, XLogP of 2.26, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(2-ethylpiperidine-1-carbonyl)amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 664773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).