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

C13H24N2O4S — CID 61216337

IUPAC(2S)-2-[(4-ethoxypiperidine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid
SMILESCCOC1CCN(C(=O)N[C@@H](CCSC)C(=O)O)CC1
InChIInChI=1S/C13H24N2O4S/c1-3-19-10-4-7-15(8-5-10)13(18)14-11(12(16)17)6-9-20-2/h10-11H,3-9H2,1-2H3,(H,14,18)(H,16,17)/t11-/m0/s1
InChIKeyHXBLCYZLUNRBBX-NSHDSACASA-N
MW304.41 g/mol
LogP1.40
Rot. Bonds7

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

(2S)-2-[(4-ethoxypiperidine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid (PubChem CID 61216337) has the molecular formula C13H24N2O4S and a molecular weight of 304.41 g/mol. Its IUPAC name is (2S)-2-[(4-ethoxypiperidine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4-ethoxypiperidine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid
PubChem CID61216337
Molecular FormulaC13H24N2O4S
Molecular Weight304.41 g/mol
Exact Mass304.15
IUPAC Name(2S)-2-[(4-ethoxypiperidine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid
SMILESCCOC1CCN(C(=O)N[C@@H](CCSC)C(=O)O)CC1
InChIInChI=1S/C13H24N2O4S/c1-3-19-10-4-7-15(8-5-10)13(18)14-11(12(16)17)6-9-20-2/h10-11H,3-9H2,1-2H3,(H,14,18)(H,16,17)/t11-/m0/s1
InChIKeyHXBLCYZLUNRBBX-NSHDSACASA-N
XLogP1.40
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.41
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[(4-methoxypiperidine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 61197467
(2R)-4-amino-2-[(4-ethoxypiperidine-1-carbonyl)amino]-4-oxobutanoic acid
CID 107826479
(2R)-2-[(3-hydroxypyrrolidine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 104910273
2-[(3-hydroxypyrrolidine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 62942124
(2R)-2-[(4-ethylazepane-1-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 104910357
(2R)-2-[[4-(methylcarbamoyl)piperidine-1-carbonyl]amino]-4-methylsulfanylbutanoic acid
CID 104910015
(2R)-2-[[4-[(dimethylamino)methyl]piperidine-1-carbonyl]amino]-4-methylsulfanylbutanoic acid
CID 104910106
(2S)-2-[(4-methylpiperazine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 2017199
(2R)-2-[(3-hydroxy-4-methylpiperidine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 102961918
2-[(4-ethyl-4-methylpiperidine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 63162019
(2S)-2-[(3-hydroxypiperidine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 61439468
4-methylsulfanyl-2-[(3,4,5-trimethylpiperazine-1-carbonyl)amino]butanoic acid
CID 114538840

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-ethoxypiperidine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-[(4-ethoxypiperidine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid (CID 61216337) is (2S)-2-[(4-ethoxypiperidine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[(4-ethoxypiperidine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[(4-ethoxypiperidine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid is CCOC1CCN(C(=O)N[C@@H](CCSC)C(=O)O)CC1.
What is the InChIKey of (2S)-2-[(4-ethoxypiperidine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid?
The InChIKey is HXBLCYZLUNRBBX-NSHDSACASA-N. The full InChI is InChI=1S/C13H24N2O4S/c1-3-19-10-4-7-15(8-5-10)13(18)14-11(12(16)17)6-9-20-2/h10-11H,3-9H2,1-2H3,(H,14,18)(H,16,17)/t11-/m0/s1.
What are the key properties of (2S)-2-[(4-ethoxypiperidine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid?
(2S)-2-[(4-ethoxypiperidine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid has a molecular weight of 304.41 g/mol, XLogP of 1.40, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-ethoxypiperidine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 61216337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).