(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid;2,2,2-trichloroethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate

C22H35Cl3N2O8 — CID 159446148

IUPAC(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid;2,2,2-trichloroethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate
SMILESC=CC[C@@H](NC(=O)OC(C)(C)C)C(=O)O.C=CC[C@@H](NC(=O)OC(C)(C)C)C(=O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C12H18Cl3NO4.C10H17NO4/c1-5-6-8(9(17)19-7-12(13,14)15)16-10(18)20-11(2,3)4;1-5-6-7(8(12)13)11-9(14)15-10(2,3)4/h5,8H,1,6-7H2,2-4H3,(H,16,18);5,7H,1,6H2,2-4H3,(H,11,14)(H,12,13)/t8-;7-/m11/s1
InChIKeyLSUCLTOFMZEWIO-CPVNYBHJSA-N
MW561.89 g/mol
LogP4.91
Rot. Bonds9

About (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid;2,2,2-trichloroethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate

(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid;2,2,2-trichloroethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate (PubChem CID 159446148) has the molecular formula C22H35Cl3N2O8 and a molecular weight of 561.89 g/mol. Its IUPAC name is (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid;2,2,2-trichloroethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate.

Molecular Properties

Compound Name(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid;2,2,2-trichloroethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate
PubChem CID159446148
Molecular FormulaC22H35Cl3N2O8
Molecular Weight561.89 g/mol
Exact Mass560.15
IUPAC Name(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid;2,2,2-trichloroethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate
SMILESC=CC[C@@H](NC(=O)OC(C)(C)C)C(=O)O.C=CC[C@@H](NC(=O)OC(C)(C)C)C(=O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C12H18Cl3NO4.C10H17NO4/c1-5-6-8(9(17)19-7-12(13,14)15)16-10(18)20-11(2,3)4;1-5-6-7(8(12)13)11-9(14)15-10(2,3)4/h5,8H,1,6-7H2,2-4H3,(H,16,18);5,7H,1,6H2,2-4H3,(H,11,14)(H,12,13)/t8-;7-/m11/s1
InChIKeyLSUCLTOFMZEWIO-CPVNYBHJSA-N
XLogP4.91
TPSA140.26 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.89
LogP ≤ 54.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid;2,2,2-trichloroethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate with MolForge

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Related Compounds

2-hydroxyethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate
CID 10539205
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate
CID 638722
2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-prop-2-enoxybutanoic acid
CID 14779836
(2R)-2-[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]pent-4-enoic acid
CID 122216769
tert-butyl N-(1-hydroxy-2-oxohex-5-en-3-yl)carbamate
CID 54147338
methyl (2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl]amino]propanoate
CID 10447526
(2R)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 7020984
(2R,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enylbutanedioic acid
CID 18341300
5,5-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid
CID 90035082
2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pent-4-enoic acid
CID 146629748
tert-butyl N-[1-oxo-1-(propylamino)pent-4-en-2-yl]carbamate
CID 163901236
3-carbamoyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 155145120

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid;2,2,2-trichloroethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate?
The IUPAC name of (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid;2,2,2-trichloroethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate (CID 159446148) is (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid;2,2,2-trichloroethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate.
What is the SMILES notation for (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid;2,2,2-trichloroethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate?
The canonical SMILES for (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid;2,2,2-trichloroethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate is C=CC[C@@H](NC(=O)OC(C)(C)C)C(=O)O.C=CC[C@@H](NC(=O)OC(C)(C)C)C(=O)OCC(Cl)(Cl)Cl.
What is the InChIKey of (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid;2,2,2-trichloroethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate?
The InChIKey is LSUCLTOFMZEWIO-CPVNYBHJSA-N. The full InChI is InChI=1S/C12H18Cl3NO4.C10H17NO4/c1-5-6-8(9(17)19-7-12(13,14)15)16-10(18)20-11(2,3)4;1-5-6-7(8(12)13)11-9(14)15-10(2,3)4/h5,8H,1,6-7H2,2-4H3,(H,16,18);5,7H,1,6H2,2-4H3,(H,11,14)(H,12,13)/t8-;7-/m11/s1.
What are the key properties of (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid;2,2,2-trichloroethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate?
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid;2,2,2-trichloroethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate has a molecular weight of 561.89 g/mol, XLogP of 4.91, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid;2,2,2-trichloroethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate is sourced from PubChem (CID 159446148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).