methyl (2S,5S)-5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-trimethylsilylhept-6-ynoate

C16H29NO5Si — CID 86618967

IUPACmethyl (2S,5S)-5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-trimethylsilylhept-6-ynoate
SMILESCOC(=O)[C@H](CC[C@H](O)C#C[Si](C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H29NO5Si/c1-16(2,3)22-15(20)17-13(14(19)21-4)9-8-12(18)10-11-23(5,6)7/h12-13,18H,8-9H2,1-7H3,(H,17,20)/t12-,13-/m0/s1
InChIKeyDDKUGJMEXBBRCD-STQMWFEESA-N
MW343.50 g/mol
LogP2.07
Rot. Bonds5

About methyl (2S,5S)-5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-trimethylsilylhept-6-ynoate

methyl (2S,5S)-5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-trimethylsilylhept-6-ynoate (PubChem CID 86618967) has the molecular formula C16H29NO5Si and a molecular weight of 343.50 g/mol. Its IUPAC name is methyl (2S,5S)-5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-trimethylsilylhept-6-ynoate.

Molecular Properties

Compound Namemethyl (2S,5S)-5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-trimethylsilylhept-6-ynoate
PubChem CID86618967
Molecular FormulaC16H29NO5Si
Molecular Weight343.50 g/mol
Exact Mass343.18
IUPAC Namemethyl (2S,5S)-5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-trimethylsilylhept-6-ynoate
SMILESCOC(=O)[C@H](CC[C@H](O)C#C[Si](C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H29NO5Si/c1-16(2,3)22-15(20)17-13(14(19)21-4)9-8-12(18)10-11-23(5,6)7/h12-13,18H,8-9H2,1-7H3,(H,17,20)/t12-,13-/m0/s1
InChIKeyDDKUGJMEXBBRCD-STQMWFEESA-N
XLogP2.07
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.50
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 5,5-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 53419541
methyl (2S,5S)-5-hydroxy-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 101344037
methyl 4-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 14394149
methyl (2R,5R)-5-hydroxy-7-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]oct-6-enoate
CID 24813413
methyl (2R)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 15719230
dimethyl (E)-2,7-bis[(2-methylpropan-2-yl)oxycarbonylamino]oct-4-enedioate
CID 10717511
methyl 5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 53419542
methyl (2S)-7-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate
CID 145364807
tert-butyl (2R,3S)-2-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-trimethylsilylpent-4-ynoate
CID 122379651
methyl 4-ethylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 144836207
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxoheptanoate
CID 59280412
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoate
CID 10977409

Frequently Asked Questions

What is the IUPAC name of methyl (2S,5S)-5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-trimethylsilylhept-6-ynoate?
The IUPAC name of methyl (2S,5S)-5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-trimethylsilylhept-6-ynoate (CID 86618967) is methyl (2S,5S)-5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-trimethylsilylhept-6-ynoate.
What is the SMILES notation for methyl (2S,5S)-5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-trimethylsilylhept-6-ynoate?
The canonical SMILES for methyl (2S,5S)-5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-trimethylsilylhept-6-ynoate is COC(=O)[C@H](CC[C@H](O)C#C[Si](C)(C)C)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (2S,5S)-5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-trimethylsilylhept-6-ynoate?
The InChIKey is DDKUGJMEXBBRCD-STQMWFEESA-N. The full InChI is InChI=1S/C16H29NO5Si/c1-16(2,3)22-15(20)17-13(14(19)21-4)9-8-12(18)10-11-23(5,6)7/h12-13,18H,8-9H2,1-7H3,(H,17,20)/t12-,13-/m0/s1.
What are the key properties of methyl (2S,5S)-5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-trimethylsilylhept-6-ynoate?
methyl (2S,5S)-5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-trimethylsilylhept-6-ynoate has a molecular weight of 343.50 g/mol, XLogP of 2.07, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,5S)-5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-trimethylsilylhept-6-ynoate is sourced from PubChem (CID 86618967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).