ethyl 2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]pentanoyl]-prop-2-enylamino]acetate

C21H36N2O5 — CID 11795058

IUPACethyl 2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]pentanoyl]-prop-2-enylamino]acetate
SMILESC=CCN(CC(=O)OCC)C(=O)[C@H](CC(C)C)N(CC=C)C(=O)OC(C)(C)C
InChIInChI=1S/C21H36N2O5/c1-9-12-22(15-18(24)27-11-3)19(25)17(14-16(4)5)23(13-10-2)20(26)28-21(6,7)8/h9-10,16-17H,1-2,11-15H2,3-8H3/t17-/m0/s1
InChIKeyBVGOCQMXXHURIM-KRWDZBQOSA-N
MW396.53 g/mol
LogP3.40
Rot. Bonds11

About ethyl 2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]pentanoyl]-prop-2-enylamino]acetate

ethyl 2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]pentanoyl]-prop-2-enylamino]acetate (PubChem CID 11795058) has the molecular formula C21H36N2O5 and a molecular weight of 396.53 g/mol. Its IUPAC name is ethyl 2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]pentanoyl]-prop-2-enylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]pentanoyl]-prop-2-enylamino]acetate
PubChem CID11795058
Molecular FormulaC21H36N2O5
Molecular Weight396.53 g/mol
Exact Mass396.26
IUPAC Nameethyl 2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]pentanoyl]-prop-2-enylamino]acetate
SMILESC=CCN(CC(=O)OCC)C(=O)[C@H](CC(C)C)N(CC=C)C(=O)OC(C)(C)C
InChIInChI=1S/C21H36N2O5/c1-9-12-22(15-18(24)27-11-3)19(25)17(14-16(4)5)23(13-10-2)20(26)28-21(6,7)8/h9-10,16-17H,1-2,11-15H2,3-8H3/t17-/m0/s1
InChIKeyBVGOCQMXXHURIM-KRWDZBQOSA-N
XLogP3.40
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.53
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]pentanoyl]-prop-2-enylamino]acetate?
The IUPAC name of ethyl 2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]pentanoyl]-prop-2-enylamino]acetate (CID 11795058) is ethyl 2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]pentanoyl]-prop-2-enylamino]acetate.
What is the SMILES notation for ethyl 2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]pentanoyl]-prop-2-enylamino]acetate?
The canonical SMILES for ethyl 2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]pentanoyl]-prop-2-enylamino]acetate is C=CCN(CC(=O)OCC)C(=O)[C@H](CC(C)C)N(CC=C)C(=O)OC(C)(C)C.
What is the InChIKey of ethyl 2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]pentanoyl]-prop-2-enylamino]acetate?
The InChIKey is BVGOCQMXXHURIM-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H36N2O5/c1-9-12-22(15-18(24)27-11-3)19(25)17(14-16(4)5)23(13-10-2)20(26)28-21(6,7)8/h9-10,16-17H,1-2,11-15H2,3-8H3/t17-/m0/s1.
What are the key properties of ethyl 2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]pentanoyl]-prop-2-enylamino]acetate?
ethyl 2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]pentanoyl]-prop-2-enylamino]acetate has a molecular weight of 396.53 g/mol, XLogP of 3.40, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]pentanoyl]-prop-2-enylamino]acetate is sourced from PubChem (CID 11795058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).