ethyl (2S)-2-[[(1R,3S)-3-[[(2S)-1-ethoxy-1-oxopropan-2-yl]carbamoyl]cyclohexanecarbonyl]amino]propanoate

C18H30N2O6 — CID 52517363

IUPACethyl (2S)-2-[[(1R,3S)-3-[[(2S)-1-ethoxy-1-oxopropan-2-yl]carbamoyl]cyclohexanecarbonyl]amino]propanoate
SMILESCCOC(=O)[C@H](C)NC(=O)[C@@H]1CCC[C@H](C(=O)N[C@@H](C)C(=O)OCC)C1
InChIInChI=1S/C18H30N2O6/c1-5-25-17(23)11(3)19-15(21)13-8-7-9-14(10-13)16(22)20-12(4)18(24)26-6-2/h11-14H,5-10H2,1-4H3,(H,19,21)(H,20,22)/t11-,12-,13-,14+/m0/s1
InChIKeyOSPCJZUCESGQIJ-XDQVBPFNSA-N
MW370.45 g/mol
LogP0.93
Rot. Bonds8

About ethyl (2S)-2-[[(1R,3S)-3-[[(2S)-1-ethoxy-1-oxopropan-2-yl]carbamoyl]cyclohexanecarbonyl]amino]propanoate

ethyl (2S)-2-[[(1R,3S)-3-[[(2S)-1-ethoxy-1-oxopropan-2-yl]carbamoyl]cyclohexanecarbonyl]amino]propanoate (PubChem CID 52517363) has the molecular formula C18H30N2O6 and a molecular weight of 370.45 g/mol. Its IUPAC name is ethyl (2S)-2-[[(1R,3S)-3-[[(2S)-1-ethoxy-1-oxopropan-2-yl]carbamoyl]cyclohexanecarbonyl]amino]propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[[(1R,3S)-3-[[(2S)-1-ethoxy-1-oxopropan-2-yl]carbamoyl]cyclohexanecarbonyl]amino]propanoate
PubChem CID52517363
Molecular FormulaC18H30N2O6
Molecular Weight370.45 g/mol
Exact Mass370.21
IUPAC Nameethyl (2S)-2-[[(1R,3S)-3-[[(2S)-1-ethoxy-1-oxopropan-2-yl]carbamoyl]cyclohexanecarbonyl]amino]propanoate
SMILESCCOC(=O)[C@H](C)NC(=O)[C@@H]1CCC[C@H](C(=O)N[C@@H](C)C(=O)OCC)C1
InChIInChI=1S/C18H30N2O6/c1-5-25-17(23)11(3)19-15(21)13-8-7-9-14(10-13)16(22)20-12(4)18(24)26-6-2/h11-14H,5-10H2,1-4H3,(H,19,21)(H,20,22)/t11-,12-,13-,14+/m0/s1
InChIKeyOSPCJZUCESGQIJ-XDQVBPFNSA-N
XLogP0.93
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-(cyclopropanecarbonylamino)propanoate
CID 58636709
tetradecyl (2S)-2-(cyclobutanecarbonylamino)propanoate
CID 20836864
tridecyl (2S)-2-(cyclobutanecarbonylamino)propanoate
CID 20836869
ethyl 2-[(1-carbamoylpiperidine-3-carbonyl)amino]propanoate
CID 61344950
2,2-dimethylpropyl (2S)-2-(cyclobutanecarbonylamino)propanoate
CID 95572933
methyl (2S)-2-[(3-aminocyclohexanecarbonyl)amino]propanoate
CID 63044300
tridecyl (2S)-2-(cyclopentanecarbonylamino)propanoate
CID 20836982
pentyl (2S)-2-(cyclohexanecarbonylamino)propanoate
CID 20836661
ethyl 2-[(3-aminocyclohexanecarbonyl)amino]-3-methylpentanoate
CID 119808262
heptyl 2-(cyclohexanecarbonylamino)propanoate
CID 6420545
ethyl 2-[(2,6-dimethylcyclohexyl)amino]propanoate
CID 61498288
methyl 2-(cycloheptanecarbonylamino)propanoate
CID 55208947

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[(1R,3S)-3-[[(2S)-1-ethoxy-1-oxopropan-2-yl]carbamoyl]cyclohexanecarbonyl]amino]propanoate?
The IUPAC name of ethyl (2S)-2-[[(1R,3S)-3-[[(2S)-1-ethoxy-1-oxopropan-2-yl]carbamoyl]cyclohexanecarbonyl]amino]propanoate (CID 52517363) is ethyl (2S)-2-[[(1R,3S)-3-[[(2S)-1-ethoxy-1-oxopropan-2-yl]carbamoyl]cyclohexanecarbonyl]amino]propanoate.
What is the SMILES notation for ethyl (2S)-2-[[(1R,3S)-3-[[(2S)-1-ethoxy-1-oxopropan-2-yl]carbamoyl]cyclohexanecarbonyl]amino]propanoate?
The canonical SMILES for ethyl (2S)-2-[[(1R,3S)-3-[[(2S)-1-ethoxy-1-oxopropan-2-yl]carbamoyl]cyclohexanecarbonyl]amino]propanoate is CCOC(=O)[C@H](C)NC(=O)[C@@H]1CCC[C@H](C(=O)N[C@@H](C)C(=O)OCC)C1.
What is the InChIKey of ethyl (2S)-2-[[(1R,3S)-3-[[(2S)-1-ethoxy-1-oxopropan-2-yl]carbamoyl]cyclohexanecarbonyl]amino]propanoate?
The InChIKey is OSPCJZUCESGQIJ-XDQVBPFNSA-N. The full InChI is InChI=1S/C18H30N2O6/c1-5-25-17(23)11(3)19-15(21)13-8-7-9-14(10-13)16(22)20-12(4)18(24)26-6-2/h11-14H,5-10H2,1-4H3,(H,19,21)(H,20,22)/t11-,12-,13-,14+/m0/s1.
What are the key properties of ethyl (2S)-2-[[(1R,3S)-3-[[(2S)-1-ethoxy-1-oxopropan-2-yl]carbamoyl]cyclohexanecarbonyl]amino]propanoate?
ethyl (2S)-2-[[(1R,3S)-3-[[(2S)-1-ethoxy-1-oxopropan-2-yl]carbamoyl]cyclohexanecarbonyl]amino]propanoate has a molecular weight of 370.45 g/mol, XLogP of 0.93, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[[(1R,3S)-3-[[(2S)-1-ethoxy-1-oxopropan-2-yl]carbamoyl]cyclohexanecarbonyl]amino]propanoate is sourced from PubChem (CID 52517363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).