methyl (2S)-2-[[(Z)-4-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]but-2-enyl]amino]-4-methylpentanoate

C18H34N2O4 — CID 10712352

IUPACmethyl (2S)-2-[[(Z)-4-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]but-2-enyl]amino]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC/C=C\CN[C@@H](CC(C)C)C(=O)OC
InChIInChI=1S/C18H34N2O4/c1-13(2)11-15(17(21)23-5)19-9-7-8-10-20-16(12-14(3)4)18(22)24-6/h7-8,13-16,19-20H,9-12H2,1-6H3/b8-7-/t15-,16-/m0/s1
InChIKeyJSGBKDLZZGRFGO-FLELRFNZSA-N
MW342.48 g/mol
LogP1.90
Rot. Bonds12

About methyl (2S)-2-[[(Z)-4-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]but-2-enyl]amino]-4-methylpentanoate

methyl (2S)-2-[[(Z)-4-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]but-2-enyl]amino]-4-methylpentanoate (PubChem CID 10712352) has the molecular formula C18H34N2O4 and a molecular weight of 342.48 g/mol. Its IUPAC name is methyl (2S)-2-[[(Z)-4-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]but-2-enyl]amino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(Z)-4-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]but-2-enyl]amino]-4-methylpentanoate
PubChem CID10712352
Molecular FormulaC18H34N2O4
Molecular Weight342.48 g/mol
Exact Mass342.25
IUPAC Namemethyl (2S)-2-[[(Z)-4-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]but-2-enyl]amino]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC/C=C\CN[C@@H](CC(C)C)C(=O)OC
InChIInChI=1S/C18H34N2O4/c1-13(2)11-15(17(21)23-5)19-9-7-8-10-20-16(12-14(3)4)18(22)24-6/h7-8,13-16,19-20H,9-12H2,1-6H3/b8-7-/t15-,16-/m0/s1
InChIKeyJSGBKDLZZGRFGO-FLELRFNZSA-N
XLogP1.90
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.48
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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)-2-[[(Z)-4-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]but-2-enyl]amino]-4-methylpentanoate?
The IUPAC name of methyl (2S)-2-[[(Z)-4-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]but-2-enyl]amino]-4-methylpentanoate (CID 10712352) is methyl (2S)-2-[[(Z)-4-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]but-2-enyl]amino]-4-methylpentanoate.
What is the SMILES notation for methyl (2S)-2-[[(Z)-4-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]but-2-enyl]amino]-4-methylpentanoate?
The canonical SMILES for methyl (2S)-2-[[(Z)-4-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]but-2-enyl]amino]-4-methylpentanoate is COC(=O)[C@H](CC(C)C)NC/C=C\CN[C@@H](CC(C)C)C(=O)OC.
What is the InChIKey of methyl (2S)-2-[[(Z)-4-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]but-2-enyl]amino]-4-methylpentanoate?
The InChIKey is JSGBKDLZZGRFGO-FLELRFNZSA-N. The full InChI is InChI=1S/C18H34N2O4/c1-13(2)11-15(17(21)23-5)19-9-7-8-10-20-16(12-14(3)4)18(22)24-6/h7-8,13-16,19-20H,9-12H2,1-6H3/b8-7-/t15-,16-/m0/s1.
What are the key properties of methyl (2S)-2-[[(Z)-4-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]but-2-enyl]amino]-4-methylpentanoate?
methyl (2S)-2-[[(Z)-4-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]but-2-enyl]amino]-4-methylpentanoate has a molecular weight of 342.48 g/mol, XLogP of 1.90, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(Z)-4-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]but-2-enyl]amino]-4-methylpentanoate is sourced from PubChem (CID 10712352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).