2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid

C11H19NO4 — CID 53398095

IUPAC2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid
SMILESC=CCC(C)(NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C11H19NO4/c1-6-7-11(5,8(13)14)12-9(15)16-10(2,3)4/h6H,1,7H2,2-5H3,(H,12,15)(H,13,14)
InChIKeyXVMAKOPYGXUPPU-UHFFFAOYSA-N
MW229.28 g/mol
LogP1.93
Rot. Bonds4

About 2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid

2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid (PubChem CID 53398095) has the molecular formula C11H19NO4 and a molecular weight of 229.28 g/mol. Its IUPAC name is 2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid.

Molecular Properties

Compound Name2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid
PubChem CID53398095
Molecular FormulaC11H19NO4
Molecular Weight229.28 g/mol
Exact Mass229.13
IUPAC Name2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid
SMILESC=CCC(C)(NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C11H19NO4/c1-6-7-11(5,8(13)14)12-9(15)16-10(2,3)4/h6H,1,7H2,2-5H3,(H,12,15)(H,13,14)
InChIKeyXVMAKOPYGXUPPU-UHFFFAOYSA-N
XLogP1.93
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 39870673
(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid
CID 58604476
(2R)-4-hydroxy-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 87361724
(2S)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoic acid
CID 87242771
methyl 2-methyl-2-[[(2R)-2-methyl-2-[[2-methyl-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]pent-4-enoyl]amino]propanoate
CID 101061932
5-amino-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 10752948
2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-prop-2-enylphenyl)propanoic acid
CID 59211815
2,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 59028266
(2R)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid
CID 148575187
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(trifluoromethyl)pent-4-enoate
CID 57372807
(3S)-3,4-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid
CID 95897964
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-methylpropyl)pent-4-enoate
CID 11044337

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid?
The IUPAC name of 2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid (CID 53398095) is 2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid.
What is the SMILES notation for 2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid?
The canonical SMILES for 2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid is C=CCC(C)(NC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of 2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid?
The InChIKey is XVMAKOPYGXUPPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO4/c1-6-7-11(5,8(13)14)12-9(15)16-10(2,3)4/h6H,1,7H2,2-5H3,(H,12,15)(H,13,14).
What are the key properties of 2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid?
2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid has a molecular weight of 229.28 g/mol, XLogP of 1.93, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid is sourced from PubChem (CID 53398095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).