dimethyl (2S,4S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[(E)-prop-1-enyl]pentanedioate

C15H25NO6 — CID 135696834

IUPACdimethyl (2S,4S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[(E)-prop-1-enyl]pentanedioate
SMILESC/C=C/[C@H](C[C@H](NC(=O)OC(C)(C)C)C(=O)OC)C(=O)OC
InChIInChI=1S/C15H25NO6/c1-7-8-10(12(17)20-5)9-11(13(18)21-6)16-14(19)22-15(2,3)4/h7-8,10-11H,9H2,1-6H3,(H,16,19)/b8-7+/t10-,11+/m1/s1
InChIKeyODFLORPARRTLPT-SFEFJYQLSA-N
MW315.37 g/mol
LogP1.81
Rot. Bonds6

About dimethyl (2S,4S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[(E)-prop-1-enyl]pentanedioate

dimethyl (2S,4S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[(E)-prop-1-enyl]pentanedioate (PubChem CID 135696834) has the molecular formula C15H25NO6 and a molecular weight of 315.37 g/mol. Its IUPAC name is dimethyl (2S,4S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[(E)-prop-1-enyl]pentanedioate.

Molecular Properties

Compound Namedimethyl (2S,4S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[(E)-prop-1-enyl]pentanedioate
PubChem CID135696834
Molecular FormulaC15H25NO6
Molecular Weight315.37 g/mol
Exact Mass315.17
IUPAC Namedimethyl (2S,4S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[(E)-prop-1-enyl]pentanedioate
SMILESC/C=C/[C@H](C[C@H](NC(=O)OC(C)(C)C)C(=O)OC)C(=O)OC
InChIInChI=1S/C15H25NO6/c1-7-8-10(12(17)20-5)9-11(13(18)21-6)16-14(19)22-15(2,3)4/h7-8,10-11H,9H2,1-6H3,(H,16,19)/b8-7+/t10-,11+/m1/s1
InChIKeyODFLORPARRTLPT-SFEFJYQLSA-N
XLogP1.81
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

trimethyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propane-1,1,3-tricarboxylate
CID 10806529
methyl (2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 129247710
methyl (2S,4S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate
CID 58519403
1-O-tert-butyl 1-O,3-O-dimethyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propane-1,1,3-tricarboxylate
CID 11440260
dimethyl (E)-2,7-bis[(2-methylpropan-2-yl)oxycarbonylamino]oct-4-enedioate
CID 10717511
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoate
CID 10977409
dimethyl (4S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-prop-2-enylpentanedioate
CID 88989959
methyl (2R)-3-[[(2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]ditellanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 10556298
dimethyl (2R)-2-(isocyanomethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 123400518
methyl 4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate
CID 59676163
methyl 4-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 14394149
methyl (2S)-5,5-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate
CID 86710444

Frequently Asked Questions

What is the IUPAC name of dimethyl (2S,4S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[(E)-prop-1-enyl]pentanedioate?
The IUPAC name of dimethyl (2S,4S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[(E)-prop-1-enyl]pentanedioate (CID 135696834) is dimethyl (2S,4S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[(E)-prop-1-enyl]pentanedioate.
What is the SMILES notation for dimethyl (2S,4S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[(E)-prop-1-enyl]pentanedioate?
The canonical SMILES for dimethyl (2S,4S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[(E)-prop-1-enyl]pentanedioate is C/C=C/[C@H](C[C@H](NC(=O)OC(C)(C)C)C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl (2S,4S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[(E)-prop-1-enyl]pentanedioate?
The InChIKey is ODFLORPARRTLPT-SFEFJYQLSA-N. The full InChI is InChI=1S/C15H25NO6/c1-7-8-10(12(17)20-5)9-11(13(18)21-6)16-14(19)22-15(2,3)4/h7-8,10-11H,9H2,1-6H3,(H,16,19)/b8-7+/t10-,11+/m1/s1.
What are the key properties of dimethyl (2S,4S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[(E)-prop-1-enyl]pentanedioate?
dimethyl (2S,4S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[(E)-prop-1-enyl]pentanedioate has a molecular weight of 315.37 g/mol, XLogP of 1.81, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2S,4S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[(E)-prop-1-enyl]pentanedioate is sourced from PubChem (CID 135696834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).