methyl (2S)-2-[(4Z,7S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-2,3,6,7-tetrahydroazocin-1-yl]propanoate

C16H26N2O5 — CID 10925431

IUPACmethyl (2S)-2-[(4Z,7S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-2,3,6,7-tetrahydroazocin-1-yl]propanoate
SMILESCOC(=O)[C@H](C)N1CC/C=C\C[C@H](NC(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C16H26N2O5/c1-11(14(20)22-5)18-10-8-6-7-9-12(13(18)19)17-15(21)23-16(2,3)4/h6-7,11-12H,8-10H2,1-5H3,(H,17,21)/b7-6-/t11-,12-/m0/s1
InChIKeyRSNOQMCBUWXOJL-MVSYMCDOSA-N
MW326.39 g/mol
LogP1.62
Rot. Bonds3

About methyl (2S)-2-[(4Z,7S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-2,3,6,7-tetrahydroazocin-1-yl]propanoate

methyl (2S)-2-[(4Z,7S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-2,3,6,7-tetrahydroazocin-1-yl]propanoate (PubChem CID 10925431) has the molecular formula C16H26N2O5 and a molecular weight of 326.39 g/mol. Its IUPAC name is methyl (2S)-2-[(4Z,7S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-2,3,6,7-tetrahydroazocin-1-yl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(4Z,7S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-2,3,6,7-tetrahydroazocin-1-yl]propanoate
PubChem CID10925431
Molecular FormulaC16H26N2O5
Molecular Weight326.39 g/mol
Exact Mass326.18
IUPAC Namemethyl (2S)-2-[(4Z,7S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-2,3,6,7-tetrahydroazocin-1-yl]propanoate
SMILESCOC(=O)[C@H](C)N1CC/C=C\C[C@H](NC(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C16H26N2O5/c1-11(14(20)22-5)18-10-8-6-7-9-12(13(18)19)17-15(21)23-16(2,3)4/h6-7,11-12H,8-10H2,1-5H3,(H,17,21)/b7-6-/t11-,12-/m0/s1
InChIKeyRSNOQMCBUWXOJL-MVSYMCDOSA-N
XLogP1.62
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.39
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[Allyl-(2-tert-butoxycarbonylamino-pent-4-enoyl)amino]acetic acid methyl ester
CID 15235394
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CID 15235395
methyl (3S,6S,8E)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5,12-dioxo-1-oxa-4-azacyclododec-8-ene-3-carboxylate
CID 102446174
[(2S)-3-methoxy-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl]amino]-3-oxopropyl] pent-4-enoate
CID 141873294
methyl (2S,5E,9S)-9-[(2-methylpropan-2-yl)oxycarbonylamino]-10-oxo-2,3,4,7,8,9-hexahydro-1H-azecine-2-carboxylate
CID 11450214
methyl 2-[(3Z,6S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-2,5,6,7-tetrahydroazocin-1-yl]acetate
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methyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pent-4-enoate
CID 162404525
dimethyl (E)-2,7-bis[(2-methylpropan-2-yl)oxycarbonylamino]oct-4-enedioate
CID 10717511
dimethyl (E)-2,9-bis[(2-methylpropan-2-yl)oxycarbonylamino]dec-5-enedioate
CID 11762263
methyl (E)-2-[(2-methylpropan-2-yl)oxycarbonylamino]dec-5-enoate
CID 101706023
methyl (2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl]amino]propanoate
CID 10447526
dimethyl (E,2S,7S)-2,7-bis[(2-methylpropan-2-yl)oxycarbonylamino]oct-4-enedioate
CID 12158854

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(4Z,7S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-2,3,6,7-tetrahydroazocin-1-yl]propanoate?
The IUPAC name of methyl (2S)-2-[(4Z,7S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-2,3,6,7-tetrahydroazocin-1-yl]propanoate (CID 10925431) is methyl (2S)-2-[(4Z,7S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-2,3,6,7-tetrahydroazocin-1-yl]propanoate.
What is the SMILES notation for methyl (2S)-2-[(4Z,7S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-2,3,6,7-tetrahydroazocin-1-yl]propanoate?
The canonical SMILES for methyl (2S)-2-[(4Z,7S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-2,3,6,7-tetrahydroazocin-1-yl]propanoate is COC(=O)[C@H](C)N1CC/C=C\C[C@H](NC(=O)OC(C)(C)C)C1=O.
What is the InChIKey of methyl (2S)-2-[(4Z,7S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-2,3,6,7-tetrahydroazocin-1-yl]propanoate?
The InChIKey is RSNOQMCBUWXOJL-MVSYMCDOSA-N. The full InChI is InChI=1S/C16H26N2O5/c1-11(14(20)22-5)18-10-8-6-7-9-12(13(18)19)17-15(21)23-16(2,3)4/h6-7,11-12H,8-10H2,1-5H3,(H,17,21)/b7-6-/t11-,12-/m0/s1.
What are the key properties of methyl (2S)-2-[(4Z,7S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-2,3,6,7-tetrahydroazocin-1-yl]propanoate?
methyl (2S)-2-[(4Z,7S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-2,3,6,7-tetrahydroazocin-1-yl]propanoate has a molecular weight of 326.39 g/mol, XLogP of 1.62, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(4Z,7S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-2,3,6,7-tetrahydroazocin-1-yl]propanoate is sourced from PubChem (CID 10925431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).