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

C11H19NO4 — CID 14411434

IUPAC(E,4S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoic acid
SMILESC/C(=C\[C@H](C)NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C11H19NO4/c1-7(9(13)14)6-8(2)12-10(15)16-11(3,4)5/h6,8H,1-5H3,(H,12,15)(H,13,14)/b7-6+/t8-/m0/s1
InChIKeyXMLIURSKQDSIBS-CZEYKFRCSA-N
MW229.28 g/mol
LogP1.93
Rot. Bonds3

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

(E,4S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoic acid (PubChem CID 14411434) has the molecular formula C11H19NO4 and a molecular weight of 229.28 g/mol. Its IUPAC name is (E,4S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoic acid.

Molecular Properties

Compound Name(E,4S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoic acid
PubChem CID14411434
Molecular FormulaC11H19NO4
Molecular Weight229.28 g/mol
Exact Mass229.13
IUPAC Name(E,4S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoic acid
SMILESC/C(=C\[C@H](C)NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C11H19NO4/c1-7(9(13)14)6-8(2)12-10(15)16-11(3,4)5/h6,8H,1-5H3,(H,12,15)(H,13,14)/b7-6+/t8-/m0/s1
InChIKeyXMLIURSKQDSIBS-CZEYKFRCSA-N
XLogP1.93
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2E)-4-(((tert-butoxy)carbonyl)amino)pent-2-enoic acid
CID 5365046
(2E)-5-(((tert-butoxy)carbonyl)amino)pent-2-enoic acid
CID 13572523
(2E)-4-{[(tert-butoxy)carbonyl]amino}-2-methylbut-2-enoic acid
CID 14539282
(E)-6,6,6-trifluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoic acid
CID 88414238
(Z)-2-fluoro-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoic acid
CID 89542173
(4S)-2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enedioic acid
CID 90868325
2-Fluoro-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoic acid
CID 123419946
(E,4S)-6,6,6-trifluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoic acid
CID 169751236
6,6,6-Trifluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoic acid
CID 173339424
Methyl (S,E)-4-(Boc-amino)pent-2-enoate
CID 10857231
(2E,4S)-4-[[(1,1-Dimethylethoxy)carbonyl]amino]-2-pentenoic acid
CID 11020272
(2E,4S)-4-({[(1,1-dimethylethyl)oxy]carbonyl}amino)-6-methyl-2-heptenoic acid
CID 14081310

Frequently Asked Questions

What is the IUPAC name of (E,4S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoic acid?
The IUPAC name of (E,4S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoic acid (CID 14411434) is (E,4S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoic acid.
What is the SMILES notation for (E,4S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoic acid?
The canonical SMILES for (E,4S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoic acid is C/C(=C\[C@H](C)NC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of (E,4S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoic acid?
The InChIKey is XMLIURSKQDSIBS-CZEYKFRCSA-N. The full InChI is InChI=1S/C11H19NO4/c1-7(9(13)14)6-8(2)12-10(15)16-11(3,4)5/h6,8H,1-5H3,(H,12,15)(H,13,14)/b7-6+/t8-/m0/s1.
What are the key properties of (E,4S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoic acid?
(E,4S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoic acid has a molecular weight of 229.28 g/mol, XLogP of 1.93, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoic acid is sourced from PubChem (CID 14411434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).