methyl (Z,5S,6R)-6-(methoxycarbonylamino)-4,5-dimethyl-7-phenylmethoxyhept-3-enoate

C19H27NO5 — CID 177424086

IUPACmethyl (Z,5S,6R)-6-(methoxycarbonylamino)-4,5-dimethyl-7-phenylmethoxyhept-3-enoate
SMILESCOC(=O)C/C=C(/C)[C@H](C)[C@H](COCc1ccccc1)NC(=O)OC
InChIInChI=1S/C19H27NO5/c1-14(10-11-18(21)23-3)15(2)17(20-19(22)24-4)13-25-12-16-8-6-5-7-9-16/h5-10,15,17H,11-13H2,1-4H3,(H,20,22)/b14-10-/t15-,17-/m0/s1
InChIKeyGATHPJQQPKJUIF-HRQLYBHBSA-N
MW349.43 g/mol
LogP3.07
Rot. Bonds9

About methyl (Z,5S,6R)-6-(methoxycarbonylamino)-4,5-dimethyl-7-phenylmethoxyhept-3-enoate

methyl (Z,5S,6R)-6-(methoxycarbonylamino)-4,5-dimethyl-7-phenylmethoxyhept-3-enoate (PubChem CID 177424086) has the molecular formula C19H27NO5 and a molecular weight of 349.43 g/mol. Its IUPAC name is methyl (Z,5S,6R)-6-(methoxycarbonylamino)-4,5-dimethyl-7-phenylmethoxyhept-3-enoate.

Molecular Properties

Compound Namemethyl (Z,5S,6R)-6-(methoxycarbonylamino)-4,5-dimethyl-7-phenylmethoxyhept-3-enoate
PubChem CID177424086
Molecular FormulaC19H27NO5
Molecular Weight349.43 g/mol
Exact Mass349.19
IUPAC Namemethyl (Z,5S,6R)-6-(methoxycarbonylamino)-4,5-dimethyl-7-phenylmethoxyhept-3-enoate
SMILESCOC(=O)C/C=C(/C)[C@H](C)[C@H](COCc1ccccc1)NC(=O)OC
InChIInChI=1S/C19H27NO5/c1-14(10-11-18(21)23-3)15(2)17(20-19(22)24-4)13-25-12-16-8-6-5-7-9-16/h5-10,15,17H,11-13H2,1-4H3,(H,20,22)/b14-10-/t15-,17-/m0/s1
InChIKeyGATHPJQQPKJUIF-HRQLYBHBSA-N
XLogP3.07
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (Z,5S,6R)-6-(methoxycarbonylamino)-4,5-dimethyl-7-phenylmethoxyhept-3-enoate with MolForge

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Related Compounds

methyl (E,5S,6R,7S)-4-ethyl-6-hydroxy-5,7-dimethyl-8-phenylmethoxyoct-3-enoate
CID 102063928
methyl (E,5S,6R,7S)-6-hydroxy-5,7-dimethyl-8-phenylmethoxyoct-3-enoate
CID 11278189
methyl (E,5S,6R)-6-methoxy-5-methyl-7-phenylmethoxyhept-3-enoate
CID 15701071
methyl (E,5S,6S,7S)-6-(methoxycarbonylamino)-5-methyl-7-phenylmethoxyoct-3-enoate
CID 101078147
2,3-dimethyl-4-phenylmethoxybutanoic acid
CID 85340536
methyl (3R,4S,6S)-3,4,6-trimethyl-7-phenylmethoxyheptanoate
CID 11415120
methyl (Z)-3-(benzylamino)-2-[(1R)-1-(methoxycarbonylamino)-2-phenylmethoxyethyl]but-2-enoate
CID 24749996
methyl (2R,3R)-3-hydroxy-2-methyl-4-phenylmethoxybutanoate
CID 11459047
methyl (3S)-4-methyl-3-(phenylmethoxycarbonylamino)pentanoate
CID 71742201
methyl (E,5R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-methyl-7-phenylmethoxyhept-3-enoate
CID 134881146
(3-hydroxy-4-methyl-1-phenylmethoxyhex-5-en-2-yl)carbamic acid
CID 67134578
methyl (E,5S,6S,7S)-4-ethyl-6-hydroxy-5-methyl-7-phenylmethoxyoct-3-enoate
CID 11088505

Frequently Asked Questions

What is the IUPAC name of methyl (Z,5S,6R)-6-(methoxycarbonylamino)-4,5-dimethyl-7-phenylmethoxyhept-3-enoate?
The IUPAC name of methyl (Z,5S,6R)-6-(methoxycarbonylamino)-4,5-dimethyl-7-phenylmethoxyhept-3-enoate (CID 177424086) is methyl (Z,5S,6R)-6-(methoxycarbonylamino)-4,5-dimethyl-7-phenylmethoxyhept-3-enoate.
What is the SMILES notation for methyl (Z,5S,6R)-6-(methoxycarbonylamino)-4,5-dimethyl-7-phenylmethoxyhept-3-enoate?
The canonical SMILES for methyl (Z,5S,6R)-6-(methoxycarbonylamino)-4,5-dimethyl-7-phenylmethoxyhept-3-enoate is COC(=O)C/C=C(/C)[C@H](C)[C@H](COCc1ccccc1)NC(=O)OC.
What is the InChIKey of methyl (Z,5S,6R)-6-(methoxycarbonylamino)-4,5-dimethyl-7-phenylmethoxyhept-3-enoate?
The InChIKey is GATHPJQQPKJUIF-HRQLYBHBSA-N. The full InChI is InChI=1S/C19H27NO5/c1-14(10-11-18(21)23-3)15(2)17(20-19(22)24-4)13-25-12-16-8-6-5-7-9-16/h5-10,15,17H,11-13H2,1-4H3,(H,20,22)/b14-10-/t15-,17-/m0/s1.
What are the key properties of methyl (Z,5S,6R)-6-(methoxycarbonylamino)-4,5-dimethyl-7-phenylmethoxyhept-3-enoate?
methyl (Z,5S,6R)-6-(methoxycarbonylamino)-4,5-dimethyl-7-phenylmethoxyhept-3-enoate has a molecular weight of 349.43 g/mol, XLogP of 3.07, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z,5S,6R)-6-(methoxycarbonylamino)-4,5-dimethyl-7-phenylmethoxyhept-3-enoate is sourced from PubChem (CID 177424086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).