(2S)-2-[(3-ethoxypiperidine-1-carbonyl)amino]-3-methylbutanoic acid

C13H24N2O4 — CID 54990167

IUPAC(2S)-2-[(3-ethoxypiperidine-1-carbonyl)amino]-3-methylbutanoic acid
SMILESCCOC1CCCN(C(=O)N[C@H](C(=O)O)C(C)C)C1
InChIInChI=1S/C13H24N2O4/c1-4-19-10-6-5-7-15(8-10)13(18)14-11(9(2)3)12(16)17/h9-11H,4-8H2,1-3H3,(H,14,18)(H,16,17)/t10?,11-/m0/s1
InChIKeyVARUUBPNUONVCU-DTIOYNMSSA-N
MW272.34 g/mol
LogP1.31
Rot. Bonds5

About (2S)-2-[(3-ethoxypiperidine-1-carbonyl)amino]-3-methylbutanoic acid

(2S)-2-[(3-ethoxypiperidine-1-carbonyl)amino]-3-methylbutanoic acid (PubChem CID 54990167) has the molecular formula C13H24N2O4 and a molecular weight of 272.34 g/mol. Its IUPAC name is (2S)-2-[(3-ethoxypiperidine-1-carbonyl)amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3-ethoxypiperidine-1-carbonyl)amino]-3-methylbutanoic acid
PubChem CID54990167
Molecular FormulaC13H24N2O4
Molecular Weight272.34 g/mol
Exact Mass272.17
IUPAC Name(2S)-2-[(3-ethoxypiperidine-1-carbonyl)amino]-3-methylbutanoic acid
SMILESCCOC1CCCN(C(=O)N[C@H](C(=O)O)C(C)C)C1
InChIInChI=1S/C13H24N2O4/c1-4-19-10-6-5-7-15(8-10)13(18)14-11(9(2)3)12(16)17/h9-11H,4-8H2,1-3H3,(H,14,18)(H,16,17)/t10?,11-/m0/s1
InChIKeyVARUUBPNUONVCU-DTIOYNMSSA-N
XLogP1.31
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[(3-ethoxypiperidine-1-carbonyl)amino]methyl]-3-methylbutanoic acid
CID 65221372
2-[(3-ethoxypiperidine-1-carbonyl)amino]-4-hydroxybutanoic acid
CID 54990215
2-[(3-methoxypiperidine-1-carbonyl)amino]-3-methylpentanoic acid
CID 102963015
(2S)-2-[(3-ethoxypiperidine-1-carbonyl)amino]-4-methoxy-4-oxobutanoic acid
CID 63305383
(2R)-2-[[3-(hydroxymethyl)piperidine-1-carbonyl]amino]-3-methylbutanoic acid
CID 79010038
(2S)-3-[(3-ethoxypiperidine-1-carbonyl)amino]-2-hydroxypropanoic acid
CID 107839176
2-[[(3-ethoxypiperidine-1-carbonyl)amino]methyl]butanoic acid
CID 65221277
(2R)-3,3-dimethyl-2-[(3-propoxypiperidine-1-carbonyl)amino]butanoic acid
CID 103927834
(2R)-3-methyl-2-[(4-methylazepane-1-carbonyl)amino]butanoic acid
CID 79009778
N-cyclohexyl-3-ethoxypiperidine-1-carboxamide
CID 115592808
2-[(2-ethyl-1,4-oxazepane-4-carbonyl)amino]-3-methylbutanoic acid
CID 114218615
3-hydroxy-2-[(3-propoxypiperidine-1-carbonyl)amino]propanoic acid
CID 54989771

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-ethoxypiperidine-1-carbonyl)amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[(3-ethoxypiperidine-1-carbonyl)amino]-3-methylbutanoic acid (CID 54990167) is (2S)-2-[(3-ethoxypiperidine-1-carbonyl)amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[(3-ethoxypiperidine-1-carbonyl)amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[(3-ethoxypiperidine-1-carbonyl)amino]-3-methylbutanoic acid is CCOC1CCCN(C(=O)N[C@H](C(=O)O)C(C)C)C1.
What is the InChIKey of (2S)-2-[(3-ethoxypiperidine-1-carbonyl)amino]-3-methylbutanoic acid?
The InChIKey is VARUUBPNUONVCU-DTIOYNMSSA-N. The full InChI is InChI=1S/C13H24N2O4/c1-4-19-10-6-5-7-15(8-10)13(18)14-11(9(2)3)12(16)17/h9-11H,4-8H2,1-3H3,(H,14,18)(H,16,17)/t10?,11-/m0/s1.
What are the key properties of (2S)-2-[(3-ethoxypiperidine-1-carbonyl)amino]-3-methylbutanoic acid?
(2S)-2-[(3-ethoxypiperidine-1-carbonyl)amino]-3-methylbutanoic acid has a molecular weight of 272.34 g/mol, XLogP of 1.31, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-ethoxypiperidine-1-carbonyl)amino]-3-methylbutanoic acid is sourced from PubChem (CID 54990167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).