methyl (2S)-2-[[(1R)-1-cyclopentylnonyl]amino]-3-methylbutanoate

C20H39NO2 — CID 134940555

IUPACmethyl (2S)-2-[[(1R)-1-cyclopentylnonyl]amino]-3-methylbutanoate
SMILESCCCCCCCC[C@@H](N[C@H](C(=O)OC)C(C)C)C1CCCC1
InChIInChI=1S/C20H39NO2/c1-5-6-7-8-9-10-15-18(17-13-11-12-14-17)21-19(16(2)3)20(22)23-4/h16-19,21H,5-15H2,1-4H3/t18-,19+/m1/s1
InChIKeyZQRDRHKLBYOZLX-MOPGFXCFSA-N
MW325.54 g/mol
LogP5.08
Rot. Bonds12

About methyl (2S)-2-[[(1R)-1-cyclopentylnonyl]amino]-3-methylbutanoate

methyl (2S)-2-[[(1R)-1-cyclopentylnonyl]amino]-3-methylbutanoate (PubChem CID 134940555) has the molecular formula C20H39NO2 and a molecular weight of 325.54 g/mol. Its IUPAC name is methyl (2S)-2-[[(1R)-1-cyclopentylnonyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(1R)-1-cyclopentylnonyl]amino]-3-methylbutanoate
PubChem CID134940555
Molecular FormulaC20H39NO2
Molecular Weight325.54 g/mol
Exact Mass325.30
IUPAC Namemethyl (2S)-2-[[(1R)-1-cyclopentylnonyl]amino]-3-methylbutanoate
SMILESCCCCCCCC[C@@H](N[C@H](C(=O)OC)C(C)C)C1CCCC1
InChIInChI=1S/C20H39NO2/c1-5-6-7-8-9-10-15-18(17-13-11-12-14-17)21-19(16(2)3)20(22)23-4/h16-19,21H,5-15H2,1-4H3/t18-,19+/m1/s1
InChIKeyZQRDRHKLBYOZLX-MOPGFXCFSA-N
XLogP5.08
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.54
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(1R)-1-cyclopentylnonyl]amino]-3-methylbutanoate?
The IUPAC name of methyl (2S)-2-[[(1R)-1-cyclopentylnonyl]amino]-3-methylbutanoate (CID 134940555) is methyl (2S)-2-[[(1R)-1-cyclopentylnonyl]amino]-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-[[(1R)-1-cyclopentylnonyl]amino]-3-methylbutanoate?
The canonical SMILES for methyl (2S)-2-[[(1R)-1-cyclopentylnonyl]amino]-3-methylbutanoate is CCCCCCCC[C@@H](N[C@H](C(=O)OC)C(C)C)C1CCCC1.
What is the InChIKey of methyl (2S)-2-[[(1R)-1-cyclopentylnonyl]amino]-3-methylbutanoate?
The InChIKey is ZQRDRHKLBYOZLX-MOPGFXCFSA-N. The full InChI is InChI=1S/C20H39NO2/c1-5-6-7-8-9-10-15-18(17-13-11-12-14-17)21-19(16(2)3)20(22)23-4/h16-19,21H,5-15H2,1-4H3/t18-,19+/m1/s1.
What are the key properties of methyl (2S)-2-[[(1R)-1-cyclopentylnonyl]amino]-3-methylbutanoate?
methyl (2S)-2-[[(1R)-1-cyclopentylnonyl]amino]-3-methylbutanoate has a molecular weight of 325.54 g/mol, XLogP of 5.08, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(1R)-1-cyclopentylnonyl]amino]-3-methylbutanoate is sourced from PubChem (CID 134940555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).