ethyl 2-[(1R,2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]cyclohexyl]acetate

C20H36N2O5 — CID 102163875

IUPACethyl 2-[(1R,2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]cyclohexyl]acetate
SMILESCCOC(=O)C[C@H]1CCCC[C@@H]1NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C20H36N2O5/c1-7-26-16(23)12-14-10-8-9-11-15(14)21-18(24)17(13(2)3)22-19(25)27-20(4,5)6/h13-15,17H,7-12H2,1-6H3,(H,21,24)(H,22,25)/t14-,15+,17+/m1/s1
InChIKeyCXABKNIKKHCYTB-VYDXJSESSA-N
MW384.52 g/mol
LogP3.16
Rot. Bonds7

About ethyl 2-[(1R,2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]cyclohexyl]acetate

ethyl 2-[(1R,2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]cyclohexyl]acetate (PubChem CID 102163875) has the molecular formula C20H36N2O5 and a molecular weight of 384.52 g/mol. Its IUPAC name is ethyl 2-[(1R,2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]cyclohexyl]acetate.

Molecular Properties

Compound Nameethyl 2-[(1R,2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]cyclohexyl]acetate
PubChem CID102163875
Molecular FormulaC20H36N2O5
Molecular Weight384.52 g/mol
Exact Mass384.26
IUPAC Nameethyl 2-[(1R,2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]cyclohexyl]acetate
SMILESCCOC(=O)C[C@H]1CCCC[C@@H]1NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C20H36N2O5/c1-7-26-16(23)12-14-10-8-9-11-15(14)21-18(24)17(13(2)3)22-19(25)27-20(4,5)6/h13-15,17H,7-12H2,1-6H3,(H,21,24)(H,22,25)/t14-,15+,17+/m1/s1
InChIKeyCXABKNIKKHCYTB-VYDXJSESSA-N
XLogP3.16
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.52
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1R,2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]cyclohexyl]acetate?
The IUPAC name of ethyl 2-[(1R,2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]cyclohexyl]acetate (CID 102163875) is ethyl 2-[(1R,2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]cyclohexyl]acetate.
What is the SMILES notation for ethyl 2-[(1R,2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]cyclohexyl]acetate?
The canonical SMILES for ethyl 2-[(1R,2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]cyclohexyl]acetate is CCOC(=O)C[C@H]1CCCC[C@@H]1NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C.
What is the InChIKey of ethyl 2-[(1R,2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]cyclohexyl]acetate?
The InChIKey is CXABKNIKKHCYTB-VYDXJSESSA-N. The full InChI is InChI=1S/C20H36N2O5/c1-7-26-16(23)12-14-10-8-9-11-15(14)21-18(24)17(13(2)3)22-19(25)27-20(4,5)6/h13-15,17H,7-12H2,1-6H3,(H,21,24)(H,22,25)/t14-,15+,17+/m1/s1.
What are the key properties of ethyl 2-[(1R,2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]cyclohexyl]acetate?
ethyl 2-[(1R,2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]cyclohexyl]acetate has a molecular weight of 384.52 g/mol, XLogP of 3.16, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1R,2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]cyclohexyl]acetate is sourced from PubChem (CID 102163875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).