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

C15H25NO6 — CID 10925097

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

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

dimethyl (2S,4S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-prop-2-enylpentanedioate (PubChem CID 10925097) 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-prop-2-enylpentanedioate.

Molecular Properties

Compound Namedimethyl (2S,4S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-prop-2-enylpentanedioate
PubChem CID10925097
Molecular FormulaC15H25NO6
Molecular Weight315.37 g/mol
Exact Mass315.17
IUPAC Namedimethyl (2S,4S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-prop-2-enylpentanedioate
SMILESC=CC[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/h7,10-11H,1,8-9H2,2-6H3,(H,16,19)/t10-,11-/m0/s1
InChIKeyOLYQRWOTCNSPDX-QWRGUYRKSA-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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Frequently Asked Questions

What is the IUPAC name of dimethyl (2S,4S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-prop-2-enylpentanedioate?
The IUPAC name of dimethyl (2S,4S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-prop-2-enylpentanedioate (CID 10925097) is dimethyl (2S,4S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-prop-2-enylpentanedioate.
What is the SMILES notation for dimethyl (2S,4S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-prop-2-enylpentanedioate?
The canonical SMILES for dimethyl (2S,4S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-prop-2-enylpentanedioate is C=CC[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-prop-2-enylpentanedioate?
The InChIKey is OLYQRWOTCNSPDX-QWRGUYRKSA-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 (2S,4S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-prop-2-enylpentanedioate?
dimethyl (2S,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 (2S,4S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-prop-2-enylpentanedioate is sourced from PubChem (CID 10925097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).