dimethyl (4S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-prop-2-enylpentanedioate

C15H25NO6 — CID 88989959

IUPACdimethyl (4S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-prop-2-enylpentanedioate
SMILESC=CC[C@@H](CC(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/h7,10-11H,1,8-9H2,2-6H3,(H,16,19)/t10-,11?/m0/s1
InChIKeyOLYQRWOTCNSPDX-VUWPPUDQSA-N
MW315.37 g/mol
LogP1.81
Rot. Bonds7

About dimethyl (4S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-prop-2-enylpentanedioate

dimethyl (4S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-prop-2-enylpentanedioate (PubChem CID 88989959) has the molecular formula C15H25NO6 and a molecular weight of 315.37 g/mol. Its IUPAC name is dimethyl (4S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-prop-2-enylpentanedioate.

Molecular Properties

Compound Namedimethyl (4S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-prop-2-enylpentanedioate
PubChem CID88989959
Molecular FormulaC15H25NO6
Molecular Weight315.37 g/mol
Exact Mass315.17
IUPAC Namedimethyl (4S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-prop-2-enylpentanedioate
SMILESC=CC[C@@H](CC(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/h7,10-11H,1,8-9H2,2-6H3,(H,16,19)/t10-,11?/m0/s1
InChIKeyOLYQRWOTCNSPDX-VUWPPUDQSA-N
XLogP1.81
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
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

1-O-methyl 5-O-(2-trimethylsilylethyl) (2S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-prop-2-enylpentanedioate
CID 10982278
(2R)-2-[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]pent-4-enoic acid
CID 122216769
dimethyl (2R)-2-(isocyanomethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 123400518
dibenzyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-prop-2-enylpentanedioate
CID 67061831
methyl (2R)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pent-4-enoate
CID 100957165
trimethyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propane-1,1,3-tricarboxylate
CID 10806529
dimethyl (E)-2,7-bis[(2-methylpropan-2-yl)oxycarbonylamino]oct-4-enedioate
CID 10717511
methyl (2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl]amino]propanoate
CID 10447526
methyl (2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 129247710
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hept-6-enoate
CID 100999449
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enylsulfanylpropanoate
CID 131884948
dimethyl (2S,4S)-2-(6-iodohexyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 58185184

Frequently Asked Questions

What is the IUPAC name of dimethyl (4S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-prop-2-enylpentanedioate?
The IUPAC name of dimethyl (4S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-prop-2-enylpentanedioate (CID 88989959) is dimethyl (4S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-prop-2-enylpentanedioate.
What is the SMILES notation for dimethyl (4S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-prop-2-enylpentanedioate?
The canonical SMILES for dimethyl (4S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-prop-2-enylpentanedioate is C=CC[C@@H](CC(NC(=O)OC(C)(C)C)C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl (4S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-prop-2-enylpentanedioate?
The InChIKey is OLYQRWOTCNSPDX-VUWPPUDQSA-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/h7,10-11H,1,8-9H2,2-6H3,(H,16,19)/t10-,11?/m0/s1.
What are the key properties of dimethyl (4S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-prop-2-enylpentanedioate?
dimethyl (4S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-prop-2-enylpentanedioate has a molecular weight of 315.37 g/mol, XLogP of 1.81, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (4S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-prop-2-enylpentanedioate is sourced from PubChem (CID 88989959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).