dimethyl (2S,4S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pent-3-ynylpentanedioate

C17H27NO6 — CID 11473300

IUPACdimethyl (2S,4S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pent-3-ynylpentanedioate
SMILESCC#CCC[C@@H](C[C@H](NC(=O)OC(C)(C)C)C(=O)OC)C(=O)OC
InChIInChI=1S/C17H27NO6/c1-7-8-9-10-12(14(19)22-5)11-13(15(20)23-6)18-16(21)24-17(2,3)4/h12-13H,9-11H2,1-6H3,(H,18,21)/t12-,13-/m0/s1
InChIKeyCCGUPAZRVISOIV-STQMWFEESA-N
MW341.40 g/mol
LogP2.04
Rot. Bonds7

About dimethyl (2S,4S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pent-3-ynylpentanedioate

dimethyl (2S,4S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pent-3-ynylpentanedioate (PubChem CID 11473300) has the molecular formula C17H27NO6 and a molecular weight of 341.40 g/mol. Its IUPAC name is dimethyl (2S,4S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pent-3-ynylpentanedioate.

Molecular Properties

Compound Namedimethyl (2S,4S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pent-3-ynylpentanedioate
PubChem CID11473300
Molecular FormulaC17H27NO6
Molecular Weight341.40 g/mol
Exact Mass341.18
IUPAC Namedimethyl (2S,4S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pent-3-ynylpentanedioate
SMILESCC#CCC[C@@H](C[C@H](NC(=O)OC(C)(C)C)C(=O)OC)C(=O)OC
InChIInChI=1S/C17H27NO6/c1-7-8-9-10-12(14(19)22-5)11-13(15(20)23-6)18-16(21)24-17(2,3)4/h12-13H,9-11H2,1-6H3,(H,18,21)/t12-,13-/m0/s1
InChIKeyCCGUPAZRVISOIV-STQMWFEESA-N
XLogP2.04
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.40
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hept-5-ynoic acid
CID 172868545
dimethyl (2S,4S)-2-(6-iodohexyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 58185184
dimethyl (2R)-2-(isocyanomethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 123400518
dimethyl (4S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-prop-2-enylpentanedioate
CID 88989959
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
ditert-butyl (2S,4S)-2-(3-fluoropropyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 58185188
methyl 4-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 14394149
methyl (2S,4S)-10-fluoro-4-(1-methoxyethenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]decanoate
CID 143896158
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoate
CID 10977409

Frequently Asked Questions

What is the IUPAC name of dimethyl (2S,4S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pent-3-ynylpentanedioate?
The IUPAC name of dimethyl (2S,4S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pent-3-ynylpentanedioate (CID 11473300) is dimethyl (2S,4S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pent-3-ynylpentanedioate.
What is the SMILES notation for dimethyl (2S,4S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pent-3-ynylpentanedioate?
The canonical SMILES for dimethyl (2S,4S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pent-3-ynylpentanedioate is CC#CCC[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-pent-3-ynylpentanedioate?
The InChIKey is CCGUPAZRVISOIV-STQMWFEESA-N. The full InChI is InChI=1S/C17H27NO6/c1-7-8-9-10-12(14(19)22-5)11-13(15(20)23-6)18-16(21)24-17(2,3)4/h12-13H,9-11H2,1-6H3,(H,18,21)/t12-,13-/m0/s1.
What are the key properties of dimethyl (2S,4S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pent-3-ynylpentanedioate?
dimethyl (2S,4S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pent-3-ynylpentanedioate has a molecular weight of 341.40 g/mol, XLogP of 2.04, 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-pent-3-ynylpentanedioate is sourced from PubChem (CID 11473300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).