(2S)-2-[(4-methoxypiperidine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid

C12H22N2O4S — CID 61197467

IUPAC(2S)-2-[(4-methoxypiperidine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid
SMILESCOC1CCN(C(=O)N[C@@H](CCSC)C(=O)O)CC1
InChIInChI=1S/C12H22N2O4S/c1-18-9-3-6-14(7-4-9)12(17)13-10(11(15)16)5-8-19-2/h9-10H,3-8H2,1-2H3,(H,13,17)(H,15,16)/t10-/m0/s1
InChIKeyNTFUAMGXOPVWEU-JTQLQIEISA-N
MW290.38 g/mol
LogP1.01
Rot. Bonds6

About (2S)-2-[(4-methoxypiperidine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid

(2S)-2-[(4-methoxypiperidine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid (PubChem CID 61197467) has the molecular formula C12H22N2O4S and a molecular weight of 290.38 g/mol. Its IUPAC name is (2S)-2-[(4-methoxypiperidine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4-methoxypiperidine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid
PubChem CID61197467
Molecular FormulaC12H22N2O4S
Molecular Weight290.38 g/mol
Exact Mass290.13
IUPAC Name(2S)-2-[(4-methoxypiperidine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid
SMILESCOC1CCN(C(=O)N[C@@H](CCSC)C(=O)O)CC1
InChIInChI=1S/C12H22N2O4S/c1-18-9-3-6-14(7-4-9)12(17)13-10(11(15)16)5-8-19-2/h9-10H,3-8H2,1-2H3,(H,13,17)(H,15,16)/t10-/m0/s1
InChIKeyNTFUAMGXOPVWEU-JTQLQIEISA-N
XLogP1.01
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.38
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[(4-ethoxypiperidine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 61216337
5-amino-2-[(4-methoxypiperidine-1-carbonyl)amino]-5-oxopentanoic acid
CID 61197274
(2S)-2-[(4-methoxypiperidine-1-carbonyl)amino]hexanoic acid
CID 103082201
(2S)-5-amino-2-[(4-methoxypiperidine-1-carbonyl)amino]-5-oxopentanoic acid
CID 61197661
2-[(3-hydroxypyrrolidine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 62942124
(2R)-2-[(3-hydroxypyrrolidine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 104910273
3-methoxy-2-[(4-methoxypiperidine-1-carbonyl)amino]propanoic acid
CID 81084937
(2R)-2-[[4-[(dimethylamino)methyl]piperidine-1-carbonyl]amino]-4-methylsulfanylbutanoic acid
CID 104910106
(2R)-2-[[4-(methylcarbamoyl)piperidine-1-carbonyl]amino]-4-methylsulfanylbutanoic acid
CID 104910015
(2R)-5-methoxy-2-[(3-methoxypyrrolidine-1-carbonyl)amino]-5-oxopentanoic acid
CID 107829496
2-[(4-methoxypiperidine-1-carbonyl)amino]-4-methylpentanoic acid
CID 61199167
(2R)-2-[(3-methoxypyrrolidine-1-carbonyl)amino]butanedioic acid
CID 103536216

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-methoxypiperidine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-[(4-methoxypiperidine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid (CID 61197467) is (2S)-2-[(4-methoxypiperidine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[(4-methoxypiperidine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[(4-methoxypiperidine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid is COC1CCN(C(=O)N[C@@H](CCSC)C(=O)O)CC1.
What is the InChIKey of (2S)-2-[(4-methoxypiperidine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid?
The InChIKey is NTFUAMGXOPVWEU-JTQLQIEISA-N. The full InChI is InChI=1S/C12H22N2O4S/c1-18-9-3-6-14(7-4-9)12(17)13-10(11(15)16)5-8-19-2/h9-10H,3-8H2,1-2H3,(H,13,17)(H,15,16)/t10-/m0/s1.
What are the key properties of (2S)-2-[(4-methoxypiperidine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid?
(2S)-2-[(4-methoxypiperidine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid has a molecular weight of 290.38 g/mol, XLogP of 1.01, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-methoxypiperidine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 61197467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).