[(3S)-1-(cyclopropylamino)-3-(methoxycarbonylamino)-1-oxohexan-2-yl] acetate

C13H22N2O5 — CID 70320225

IUPAC[(3S)-1-(cyclopropylamino)-3-(methoxycarbonylamino)-1-oxohexan-2-yl] acetate
SMILESCCC[C@H](NC(=O)OC)C(OC(C)=O)C(=O)NC1CC1
InChIInChI=1S/C13H22N2O5/c1-4-5-10(15-13(18)19-3)11(20-8(2)16)12(17)14-9-6-7-9/h9-11H,4-7H2,1-3H3,(H,14,17)(H,15,18)/t10-,11?/m0/s1
InChIKeyYNPZYEAMONOJCM-VUWPPUDQSA-N
MW286.33 g/mol
LogP0.72
Rot. Bonds7

About [(3S)-1-(cyclopropylamino)-3-(methoxycarbonylamino)-1-oxohexan-2-yl] acetate

[(3S)-1-(cyclopropylamino)-3-(methoxycarbonylamino)-1-oxohexan-2-yl] acetate (PubChem CID 70320225) has the molecular formula C13H22N2O5 and a molecular weight of 286.33 g/mol. Its IUPAC name is [(3S)-1-(cyclopropylamino)-3-(methoxycarbonylamino)-1-oxohexan-2-yl] acetate.

Molecular Properties

Compound Name[(3S)-1-(cyclopropylamino)-3-(methoxycarbonylamino)-1-oxohexan-2-yl] acetate
PubChem CID70320225
Molecular FormulaC13H22N2O5
Molecular Weight286.33 g/mol
Exact Mass286.15
IUPAC Name[(3S)-1-(cyclopropylamino)-3-(methoxycarbonylamino)-1-oxohexan-2-yl] acetate
SMILESCCC[C@H](NC(=O)OC)C(OC(C)=O)C(=O)NC1CC1
InChIInChI=1S/C13H22N2O5/c1-4-5-10(15-13(18)19-3)11(20-8(2)16)12(17)14-9-6-7-9/h9-11H,4-7H2,1-3H3,(H,14,17)(H,15,18)/t10-,11?/m0/s1
InChIKeyYNPZYEAMONOJCM-VUWPPUDQSA-N
XLogP0.72
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(3S)-1-(cyclopropylamino)-3-(methoxycarbonylamino)-1-oxohexan-2-yl] acetate?
The IUPAC name of [(3S)-1-(cyclopropylamino)-3-(methoxycarbonylamino)-1-oxohexan-2-yl] acetate (CID 70320225) is [(3S)-1-(cyclopropylamino)-3-(methoxycarbonylamino)-1-oxohexan-2-yl] acetate.
What is the SMILES notation for [(3S)-1-(cyclopropylamino)-3-(methoxycarbonylamino)-1-oxohexan-2-yl] acetate?
The canonical SMILES for [(3S)-1-(cyclopropylamino)-3-(methoxycarbonylamino)-1-oxohexan-2-yl] acetate is CCC[C@H](NC(=O)OC)C(OC(C)=O)C(=O)NC1CC1.
What is the InChIKey of [(3S)-1-(cyclopropylamino)-3-(methoxycarbonylamino)-1-oxohexan-2-yl] acetate?
The InChIKey is YNPZYEAMONOJCM-VUWPPUDQSA-N. The full InChI is InChI=1S/C13H22N2O5/c1-4-5-10(15-13(18)19-3)11(20-8(2)16)12(17)14-9-6-7-9/h9-11H,4-7H2,1-3H3,(H,14,17)(H,15,18)/t10-,11?/m0/s1.
What are the key properties of [(3S)-1-(cyclopropylamino)-3-(methoxycarbonylamino)-1-oxohexan-2-yl] acetate?
[(3S)-1-(cyclopropylamino)-3-(methoxycarbonylamino)-1-oxohexan-2-yl] acetate has a molecular weight of 286.33 g/mol, XLogP of 0.72, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-(cyclopropylamino)-3-(methoxycarbonylamino)-1-oxohexan-2-yl] acetate is sourced from PubChem (CID 70320225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).