methyl (2S)-4-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]acetyl]-prop-2-enylamino]pentanoate

C20H34N2O5 — CID 10762469

IUPACmethyl (2S)-4-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]acetyl]-prop-2-enylamino]pentanoate
SMILESC=CCN(CC(=O)N(CC=C)[C@@H](CC(C)C)C(=O)OC)C(=O)OC(C)(C)C
InChIInChI=1S/C20H34N2O5/c1-9-11-21(19(25)27-20(5,6)7)14-17(23)22(12-10-2)16(13-15(3)4)18(24)26-8/h9-10,15-16H,1-2,11-14H2,3-8H3/t16-/m0/s1
InChIKeyJBQBGERAUZITAK-INIZCTEOSA-N
MW382.50 g/mol
LogP3.01
Rot. Bonds10

About methyl (2S)-4-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]acetyl]-prop-2-enylamino]pentanoate

methyl (2S)-4-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]acetyl]-prop-2-enylamino]pentanoate (PubChem CID 10762469) has the molecular formula C20H34N2O5 and a molecular weight of 382.50 g/mol. Its IUPAC name is methyl (2S)-4-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]acetyl]-prop-2-enylamino]pentanoate.

Molecular Properties

Compound Namemethyl (2S)-4-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]acetyl]-prop-2-enylamino]pentanoate
PubChem CID10762469
Molecular FormulaC20H34N2O5
Molecular Weight382.50 g/mol
Exact Mass382.25
IUPAC Namemethyl (2S)-4-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]acetyl]-prop-2-enylamino]pentanoate
SMILESC=CCN(CC(=O)N(CC=C)[C@@H](CC(C)C)C(=O)OC)C(=O)OC(C)(C)C
InChIInChI=1S/C20H34N2O5/c1-9-11-21(19(25)27-20(5,6)7)14-17(23)22(12-10-2)16(13-15(3)4)18(24)26-8/h9-10,15-16H,1-2,11-14H2,3-8H3/t16-/m0/s1
InChIKeyJBQBGERAUZITAK-INIZCTEOSA-N
XLogP3.01
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.50
LogP ≤ 53.01
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 methyl (2S)-4-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]acetyl]-prop-2-enylamino]pentanoate?
The IUPAC name of methyl (2S)-4-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]acetyl]-prop-2-enylamino]pentanoate (CID 10762469) is methyl (2S)-4-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]acetyl]-prop-2-enylamino]pentanoate.
What is the SMILES notation for methyl (2S)-4-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]acetyl]-prop-2-enylamino]pentanoate?
The canonical SMILES for methyl (2S)-4-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]acetyl]-prop-2-enylamino]pentanoate is C=CCN(CC(=O)N(CC=C)[C@@H](CC(C)C)C(=O)OC)C(=O)OC(C)(C)C.
What is the InChIKey of methyl (2S)-4-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]acetyl]-prop-2-enylamino]pentanoate?
The InChIKey is JBQBGERAUZITAK-INIZCTEOSA-N. The full InChI is InChI=1S/C20H34N2O5/c1-9-11-21(19(25)27-20(5,6)7)14-17(23)22(12-10-2)16(13-15(3)4)18(24)26-8/h9-10,15-16H,1-2,11-14H2,3-8H3/t16-/m0/s1.
What are the key properties of methyl (2S)-4-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]acetyl]-prop-2-enylamino]pentanoate?
methyl (2S)-4-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]acetyl]-prop-2-enylamino]pentanoate has a molecular weight of 382.50 g/mol, XLogP of 3.01, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-4-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]acetyl]-prop-2-enylamino]pentanoate is sourced from PubChem (CID 10762469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).