dimethyl (2S,4S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-prop-2-enylpentanedioate

C20H33NO8 — CID 162413289

IUPACdimethyl (2S,4S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-prop-2-enylpentanedioate
SMILESC=CC[C@@H](C[C@@H](C(=O)OC)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC
InChIInChI=1S/C20H33NO8/c1-10-11-13(15(22)26-8)12-14(16(23)27-9)21(17(24)28-19(2,3)4)18(25)29-20(5,6)7/h10,13-14H,1,11-12H2,2-9H3/t13-,14-/m0/s1
InChIKeyWCELBORDQMETQT-KBPBESRZSA-N
MW415.48 g/mol
LogP3.46
Rot. Bonds7

About dimethyl (2S,4S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-prop-2-enylpentanedioate

dimethyl (2S,4S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-prop-2-enylpentanedioate (PubChem CID 162413289) has the molecular formula C20H33NO8 and a molecular weight of 415.48 g/mol. Its IUPAC name is dimethyl (2S,4S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-prop-2-enylpentanedioate.

Molecular Properties

Compound Namedimethyl (2S,4S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-prop-2-enylpentanedioate
PubChem CID162413289
Molecular FormulaC20H33NO8
Molecular Weight415.48 g/mol
Exact Mass415.22
IUPAC Namedimethyl (2S,4S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-prop-2-enylpentanedioate
SMILESC=CC[C@@H](C[C@@H](C(=O)OC)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC
InChIInChI=1S/C20H33NO8/c1-10-11-13(15(22)26-8)12-14(16(23)27-9)21(17(24)28-19(2,3)4)18(25)29-20(5,6)7/h10,13-14H,1,11-12H2,2-9H3/t13-,14-/m0/s1
InChIKeyWCELBORDQMETQT-KBPBESRZSA-N
XLogP3.46
TPSA108.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.48
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-prop-2-enylpentanedioate?
The IUPAC name of dimethyl (2S,4S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-prop-2-enylpentanedioate (CID 162413289) is dimethyl (2S,4S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-prop-2-enylpentanedioate.
What is the SMILES notation for dimethyl (2S,4S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-prop-2-enylpentanedioate?
The canonical SMILES for dimethyl (2S,4S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-prop-2-enylpentanedioate is C=CC[C@@H](C[C@@H](C(=O)OC)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC.
What is the InChIKey of dimethyl (2S,4S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-prop-2-enylpentanedioate?
The InChIKey is WCELBORDQMETQT-KBPBESRZSA-N. The full InChI is InChI=1S/C20H33NO8/c1-10-11-13(15(22)26-8)12-14(16(23)27-9)21(17(24)28-19(2,3)4)18(25)29-20(5,6)7/h10,13-14H,1,11-12H2,2-9H3/t13-,14-/m0/s1.
What are the key properties of dimethyl (2S,4S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-prop-2-enylpentanedioate?
dimethyl (2S,4S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-prop-2-enylpentanedioate has a molecular weight of 415.48 g/mol, XLogP of 3.46, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2S,4S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-prop-2-enylpentanedioate is sourced from PubChem (CID 162413289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).