[(2S)-3-methylbutan-2-yl] 2-(ethoxycarbonylamino)-3-methylpentanoate

C14H27NO4 — CID 91750973

IUPAC[(2S)-3-methylbutan-2-yl] 2-(ethoxycarbonylamino)-3-methylpentanoate
SMILESCCOC(=O)NC(C(=O)O[C@@H](C)C(C)C)C(C)CC
InChIInChI=1S/C14H27NO4/c1-7-10(5)12(15-14(17)18-8-2)13(16)19-11(6)9(3)4/h9-12H,7-8H2,1-6H3,(H,15,17)/t10?,11-,12?/m0/s1
InChIKeyCBNGHOBZNGEELV-CXQJBGSLSA-N
MW273.37 g/mol
LogP2.73
Rot. Bonds7

About [(2S)-3-methylbutan-2-yl] 2-(ethoxycarbonylamino)-3-methylpentanoate

[(2S)-3-methylbutan-2-yl] 2-(ethoxycarbonylamino)-3-methylpentanoate (PubChem CID 91750973) has the molecular formula C14H27NO4 and a molecular weight of 273.37 g/mol. Its IUPAC name is [(2S)-3-methylbutan-2-yl] 2-(ethoxycarbonylamino)-3-methylpentanoate.

Molecular Properties

Compound Name[(2S)-3-methylbutan-2-yl] 2-(ethoxycarbonylamino)-3-methylpentanoate
PubChem CID91750973
Molecular FormulaC14H27NO4
Molecular Weight273.37 g/mol
Exact Mass273.19
IUPAC Name[(2S)-3-methylbutan-2-yl] 2-(ethoxycarbonylamino)-3-methylpentanoate
SMILESCCOC(=O)NC(C(=O)O[C@@H](C)C(C)C)C(C)CC
InChIInChI=1S/C14H27NO4/c1-7-10(5)12(15-14(17)18-8-2)13(16)19-11(6)9(3)4/h9-12H,7-8H2,1-6H3,(H,15,17)/t10?,11-,12?/m0/s1
InChIKeyCBNGHOBZNGEELV-CXQJBGSLSA-N
XLogP2.73
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.37
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(2S)-3-methylbutan-2-yl] 2-(ethoxycarbonylamino)-3-methylpentanoate?
The IUPAC name of [(2S)-3-methylbutan-2-yl] 2-(ethoxycarbonylamino)-3-methylpentanoate (CID 91750973) is [(2S)-3-methylbutan-2-yl] 2-(ethoxycarbonylamino)-3-methylpentanoate.
What is the SMILES notation for [(2S)-3-methylbutan-2-yl] 2-(ethoxycarbonylamino)-3-methylpentanoate?
The canonical SMILES for [(2S)-3-methylbutan-2-yl] 2-(ethoxycarbonylamino)-3-methylpentanoate is CCOC(=O)NC(C(=O)O[C@@H](C)C(C)C)C(C)CC.
What is the InChIKey of [(2S)-3-methylbutan-2-yl] 2-(ethoxycarbonylamino)-3-methylpentanoate?
The InChIKey is CBNGHOBZNGEELV-CXQJBGSLSA-N. The full InChI is InChI=1S/C14H27NO4/c1-7-10(5)12(15-14(17)18-8-2)13(16)19-11(6)9(3)4/h9-12H,7-8H2,1-6H3,(H,15,17)/t10?,11-,12?/m0/s1.
What are the key properties of [(2S)-3-methylbutan-2-yl] 2-(ethoxycarbonylamino)-3-methylpentanoate?
[(2S)-3-methylbutan-2-yl] 2-(ethoxycarbonylamino)-3-methylpentanoate has a molecular weight of 273.37 g/mol, XLogP of 2.73, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-methylbutan-2-yl] 2-(ethoxycarbonylamino)-3-methylpentanoate is sourced from PubChem (CID 91750973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).