methyl (2S)-2-[(4-butoxycyclohexanecarbonyl)amino]propanoate

C15H27NO4 — CID 54158472

IUPACmethyl (2S)-2-[(4-butoxycyclohexanecarbonyl)amino]propanoate
SMILESCCCCOC1CCC(C(=O)N[C@@H](C)C(=O)OC)CC1
InChIInChI=1S/C15H27NO4/c1-4-5-10-20-13-8-6-12(7-9-13)14(17)16-11(2)15(18)19-3/h11-13H,4-10H2,1-3H3,(H,16,17)/t11-,12?,13?/m0/s1
InChIKeyOMSUDWUGTBJQDK-HIFPTAJRSA-N
MW285.38 g/mol
LogP2.04
Rot. Bonds7

About methyl (2S)-2-[(4-butoxycyclohexanecarbonyl)amino]propanoate

methyl (2S)-2-[(4-butoxycyclohexanecarbonyl)amino]propanoate (PubChem CID 54158472) has the molecular formula C15H27NO4 and a molecular weight of 285.38 g/mol. Its IUPAC name is methyl (2S)-2-[(4-butoxycyclohexanecarbonyl)amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(4-butoxycyclohexanecarbonyl)amino]propanoate
PubChem CID54158472
Molecular FormulaC15H27NO4
Molecular Weight285.38 g/mol
Exact Mass285.19
IUPAC Namemethyl (2S)-2-[(4-butoxycyclohexanecarbonyl)amino]propanoate
SMILESCCCCOC1CCC(C(=O)N[C@@H](C)C(=O)OC)CC1
InChIInChI=1S/C15H27NO4/c1-4-5-10-20-13-8-6-12(7-9-13)14(17)16-11(2)15(18)19-3/h11-13H,4-10H2,1-3H3,(H,16,17)/t11-,12?,13?/m0/s1
InChIKeyOMSUDWUGTBJQDK-HIFPTAJRSA-N
XLogP2.04
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.38
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(4-butoxycyclohexanecarbonyl)amino]propanoate?
The IUPAC name of methyl (2S)-2-[(4-butoxycyclohexanecarbonyl)amino]propanoate (CID 54158472) is methyl (2S)-2-[(4-butoxycyclohexanecarbonyl)amino]propanoate.
What is the SMILES notation for methyl (2S)-2-[(4-butoxycyclohexanecarbonyl)amino]propanoate?
The canonical SMILES for methyl (2S)-2-[(4-butoxycyclohexanecarbonyl)amino]propanoate is CCCCOC1CCC(C(=O)N[C@@H](C)C(=O)OC)CC1.
What is the InChIKey of methyl (2S)-2-[(4-butoxycyclohexanecarbonyl)amino]propanoate?
The InChIKey is OMSUDWUGTBJQDK-HIFPTAJRSA-N. The full InChI is InChI=1S/C15H27NO4/c1-4-5-10-20-13-8-6-12(7-9-13)14(17)16-11(2)15(18)19-3/h11-13H,4-10H2,1-3H3,(H,16,17)/t11-,12?,13?/m0/s1.
What are the key properties of methyl (2S)-2-[(4-butoxycyclohexanecarbonyl)amino]propanoate?
methyl (2S)-2-[(4-butoxycyclohexanecarbonyl)amino]propanoate has a molecular weight of 285.38 g/mol, XLogP of 2.04, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(4-butoxycyclohexanecarbonyl)amino]propanoate is sourced from PubChem (CID 54158472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).