methyl (E,2S)-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxobutyl]amino]hex-4-enoate

C16H28N2O5 — CID 89198316

IUPACmethyl (E,2S)-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxobutyl]amino]hex-4-enoate
SMILESC/C=C/C[C@H](NCCC(=O)CNC(=O)OC(C)(C)C)C(=O)OC
InChIInChI=1S/C16H28N2O5/c1-6-7-8-13(14(20)22-5)17-10-9-12(19)11-18-15(21)23-16(2,3)4/h6-7,13,17H,8-11H2,1-5H3,(H,18,21)/b7-6+/t13-/m0/s1
InChIKeyDDHZQFVLLHCHEE-YBJDMEARSA-N
MW328.41 g/mol
LogP1.57
Rot. Bonds9

About methyl (E,2S)-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxobutyl]amino]hex-4-enoate

methyl (E,2S)-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxobutyl]amino]hex-4-enoate (PubChem CID 89198316) has the molecular formula C16H28N2O5 and a molecular weight of 328.41 g/mol. Its IUPAC name is methyl (E,2S)-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxobutyl]amino]hex-4-enoate.

Molecular Properties

Compound Namemethyl (E,2S)-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxobutyl]amino]hex-4-enoate
PubChem CID89198316
Molecular FormulaC16H28N2O5
Molecular Weight328.41 g/mol
Exact Mass328.20
IUPAC Namemethyl (E,2S)-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxobutyl]amino]hex-4-enoate
SMILESC/C=C/C[C@H](NCCC(=O)CNC(=O)OC(C)(C)C)C(=O)OC
InChIInChI=1S/C16H28N2O5/c1-6-7-8-13(14(20)22-5)17-10-9-12(19)11-18-15(21)23-16(2,3)4/h6-7,13,17H,8-11H2,1-5H3,(H,18,21)/b7-6+/t13-/m0/s1
InChIKeyDDHZQFVLLHCHEE-YBJDMEARSA-N
XLogP1.57
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (E,2S)-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxobutyl]amino]hex-4-enoate with MolForge

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Related Compounds

(S)-Methyl 2-((tert-butoxycarbonyl)amino)pent-4-enoate
CID 9837499
Boc-L-Homoallylglycine Methyl ester
CID 10444455
Methyl 2-((tert-butoxycarbonyl)amino)pent-4-enoate
CID 10857232
methyl (2S)-6-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hept-5-enoate
CID 10825996
Ethyl 2-{[(tert-butoxy)carbonyl]amino}pent-4-enoate
CID 11311085
[Allyl-(2-tert-butoxycarbonylamino-pent-4-enoyl)amino]acetic acid methyl ester
CID 15235394
Methyl 3-[[(1,1-dimethylethoxy)carbonyl]amino]-2,3,4,7-tetrahydro-2-oxo-1H-azepine-1-acetate
CID 15235395
(R)-Methyl 2-((tert-butoxycarbonyl)amino)pent-4-enoate
CID 58169888
methyl (3S,6S,8E)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5,12-dioxo-1-oxa-4-azacyclododec-8-ene-3-carboxylate
CID 102446174
(S)-2-[(E)-(2R,5S)-2-Isopropyl-5-((S)-1-methoxycarbonyl-2-methyl-propylcarbamoyl)-hex-3-enoylamino]-3-methyl-butyric acid
CID 44288567
methyl (2S)-3-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate
CID 102278748
(R)-Methyl 2-(Boc-amino)hex-5-enoate
CID 15342954

Frequently Asked Questions

What is the IUPAC name of methyl (E,2S)-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxobutyl]amino]hex-4-enoate?
The IUPAC name of methyl (E,2S)-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxobutyl]amino]hex-4-enoate (CID 89198316) is methyl (E,2S)-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxobutyl]amino]hex-4-enoate.
What is the SMILES notation for methyl (E,2S)-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxobutyl]amino]hex-4-enoate?
The canonical SMILES for methyl (E,2S)-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxobutyl]amino]hex-4-enoate is C/C=C/C[C@H](NCCC(=O)CNC(=O)OC(C)(C)C)C(=O)OC.
What is the InChIKey of methyl (E,2S)-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxobutyl]amino]hex-4-enoate?
The InChIKey is DDHZQFVLLHCHEE-YBJDMEARSA-N. The full InChI is InChI=1S/C16H28N2O5/c1-6-7-8-13(14(20)22-5)17-10-9-12(19)11-18-15(21)23-16(2,3)4/h6-7,13,17H,8-11H2,1-5H3,(H,18,21)/b7-6+/t13-/m0/s1.
What are the key properties of methyl (E,2S)-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxobutyl]amino]hex-4-enoate?
methyl (E,2S)-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxobutyl]amino]hex-4-enoate has a molecular weight of 328.41 g/mol, XLogP of 1.57, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,2S)-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxobutyl]amino]hex-4-enoate is sourced from PubChem (CID 89198316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).