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

C10H17NO4 — CID 11020272

IUPAC(E,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoic acid
SMILESC[C@@H](/C=C/C(=O)O)NC(=O)OC(C)(C)C
InChIInChI=1S/C10H17NO4/c1-7(5-6-8(12)13)11-9(14)15-10(2,3)4/h5-7H,1-4H3,(H,11,14)(H,12,13)/b6-5+/t7-/m0/s1
InChIKeySAPXWJIRFYUGTP-XPPMVYLVSA-N
MW215.25 g/mol
LogP1.54
Rot. Bonds3

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

(E,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoic acid (PubChem CID 11020272) has the molecular formula C10H17NO4 and a molecular weight of 215.25 g/mol. Its IUPAC name is (E,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoic acid.

Molecular Properties

Compound Name(E,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoic acid
PubChem CID11020272
Molecular FormulaC10H17NO4
Molecular Weight215.25 g/mol
Exact Mass215.12
IUPAC Name(E,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoic acid
SMILESC[C@@H](/C=C/C(=O)O)NC(=O)OC(C)(C)C
InChIInChI=1S/C10H17NO4/c1-7(5-6-8(12)13)11-9(14)15-10(2,3)4/h5-7H,1-4H3,(H,11,14)(H,12,13)/b6-5+/t7-/m0/s1
InChIKeySAPXWJIRFYUGTP-XPPMVYLVSA-N
XLogP1.54
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.25
LogP ≤ 51.54
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)but-2-enoic acid
CID 12187121
(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}-4-methylpent-2-enoic acid
CID 18318394
Ethyl (2E,4S)-4-[[(1,1-dimethylethoxy)carbonyl]amino]-2-pentenoate
CID 10243501
1,1-Dimethylethyl N-((1S,2E)-4-hydroxy-1-methyl-2-buten-1-yl)carbamate
CID 11063470
(2E)-4-{[(tert-butoxy)carbonyl]amino}-2-methylbut-2-enoic acid
CID 14539282
(E,4S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoic acid
CID 14411434
Methyl (2E,4S)-4-[[(1,1-dimethylethoxy)carbonyl]amino]-5-methyl-2-hexenoate
CID 46919142
(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
2-Fluoro-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoic acid
CID 123419946

Frequently Asked Questions

What is the IUPAC name of (E,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoic acid?
The IUPAC name of (E,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoic acid (CID 11020272) is (E,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoic acid.
What is the SMILES notation for (E,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoic acid?
The canonical SMILES for (E,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoic acid is C[C@@H](/C=C/C(=O)O)NC(=O)OC(C)(C)C.
What is the InChIKey of (E,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoic acid?
The InChIKey is SAPXWJIRFYUGTP-XPPMVYLVSA-N. The full InChI is InChI=1S/C10H17NO4/c1-7(5-6-8(12)13)11-9(14)15-10(2,3)4/h5-7H,1-4H3,(H,11,14)(H,12,13)/b6-5+/t7-/m0/s1.
What are the key properties of (E,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoic acid?
(E,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoic acid has a molecular weight of 215.25 g/mol, XLogP of 1.54, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoic acid is sourced from PubChem (CID 11020272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).