methyl (E)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]but-2-enoate

C16H28N2O5 — CID 14303212

IUPACmethyl (E)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]but-2-enoate
SMILESC/C=C(/NC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)C(=O)OC
InChIInChI=1S/C16H28N2O5/c1-8-11(14(20)22-7)17-13(19)12(9-10(2)3)18-15(21)23-16(4,5)6/h8,10,12H,9H2,1-7H3,(H,17,19)(H,18,21)/b11-8+/t12-/m0/s1
InChIKeyXVHNENNEJNJXRI-OBIHZWKSSA-N
MW328.41 g/mol
LogP2.12
Rot. Bonds6

About methyl (E)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]but-2-enoate

methyl (E)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]but-2-enoate (PubChem CID 14303212) has the molecular formula C16H28N2O5 and a molecular weight of 328.41 g/mol. Its IUPAC name is methyl (E)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]but-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]but-2-enoate
PubChem CID14303212
Molecular FormulaC16H28N2O5
Molecular Weight328.41 g/mol
Exact Mass328.20
IUPAC Namemethyl (E)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]but-2-enoate
SMILESC/C=C(/NC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)C(=O)OC
InChIInChI=1S/C16H28N2O5/c1-8-11(14(20)22-7)17-13(19)12(9-10(2)3)18-15(21)23-16(4,5)6/h8,10,12H,9H2,1-7H3,(H,17,19)(H,18,21)/b11-8+/t12-/m0/s1
InChIKeyXVHNENNEJNJXRI-OBIHZWKSSA-N
XLogP2.12
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (E)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]but-2-enoate with MolForge

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Related Compounds

tert-butyl N-[1-(methoxyamino)-4-methyl-1-oxopentan-2-yl]carbamate
CID 23388437
(2S)-3-methyl-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]butanoic acid
CID 14446073
tert-butyl N-[(2S)-1-(ethylamino)-4-methyl-1-oxopentan-2-yl]carbamate
CID 7038768
4-methyl-2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoic acid
CID 3243056
tert-butyl N-[(2S)-1-(1-hydroxypropan-2-ylamino)-4-methyl-1-oxopentan-2-yl]carbamate
CID 101493965
tert-butyl N-[(3R)-5-methyl-1,2-dioxohexan-3-yl]carbamate
CID 10776618
tert-butyl N-[1-(cyclopropylamino)-4-methyl-1-oxopentan-2-yl]carbamate
CID 24689176
4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;hydrate
CID 16682082
2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetate
CID 7018767
tert-butyl N-[(2S)-1-[[(2S)-1-(2-acetylhydrazinyl)-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 7256542
(2S)-3,3-dimethyl-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]butanoic acid
CID 54291347
tert-butyl N-(2-methyl-5-oxoheptan-4-yl)carbamate
CID 123558492

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]but-2-enoate?
The IUPAC name of methyl (E)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]but-2-enoate (CID 14303212) is methyl (E)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]but-2-enoate.
What is the SMILES notation for methyl (E)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]but-2-enoate?
The canonical SMILES for methyl (E)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]but-2-enoate is C/C=C(/NC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)C(=O)OC.
What is the InChIKey of methyl (E)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]but-2-enoate?
The InChIKey is XVHNENNEJNJXRI-OBIHZWKSSA-N. The full InChI is InChI=1S/C16H28N2O5/c1-8-11(14(20)22-7)17-13(19)12(9-10(2)3)18-15(21)23-16(4,5)6/h8,10,12H,9H2,1-7H3,(H,17,19)(H,18,21)/b11-8+/t12-/m0/s1.
What are the key properties of methyl (E)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]but-2-enoate?
methyl (E)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]but-2-enoate has a molecular weight of 328.41 g/mol, XLogP of 2.12, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]but-2-enoate is sourced from PubChem (CID 14303212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).