methyl (E,2S,5S)-2-methoxy-5-(phenylmethoxycarbonylamino)hex-3-enoate

C16H21NO5 — CID 10709858

IUPACmethyl (E,2S,5S)-2-methoxy-5-(phenylmethoxycarbonylamino)hex-3-enoate
SMILESCOC(=O)[C@H](/C=C/[C@H](C)NC(=O)OCc1ccccc1)OC
InChIInChI=1S/C16H21NO5/c1-12(9-10-14(20-2)15(18)21-3)17-16(19)22-11-13-7-5-4-6-8-13/h4-10,12,14H,11H2,1-3H3,(H,17,19)/b10-9+/t12-,14-/m0/s1
InChIKeyHHOQALPAMBLXHE-OKWZRIHXSA-N
MW307.35 g/mol
LogP2.05
Rot. Bonds7

About methyl (E,2S,5S)-2-methoxy-5-(phenylmethoxycarbonylamino)hex-3-enoate

methyl (E,2S,5S)-2-methoxy-5-(phenylmethoxycarbonylamino)hex-3-enoate (PubChem CID 10709858) has the molecular formula C16H21NO5 and a molecular weight of 307.35 g/mol. Its IUPAC name is methyl (E,2S,5S)-2-methoxy-5-(phenylmethoxycarbonylamino)hex-3-enoate.

Molecular Properties

Compound Namemethyl (E,2S,5S)-2-methoxy-5-(phenylmethoxycarbonylamino)hex-3-enoate
PubChem CID10709858
Molecular FormulaC16H21NO5
Molecular Weight307.35 g/mol
Exact Mass307.14
IUPAC Namemethyl (E,2S,5S)-2-methoxy-5-(phenylmethoxycarbonylamino)hex-3-enoate
SMILESCOC(=O)[C@H](/C=C/[C@H](C)NC(=O)OCc1ccccc1)OC
InChIInChI=1S/C16H21NO5/c1-12(9-10-14(20-2)15(18)21-3)17-16(19)22-11-13-7-5-4-6-8-13/h4-10,12,14H,11H2,1-3H3,(H,17,19)/b10-9+/t12-,14-/m0/s1
InChIKeyHHOQALPAMBLXHE-OKWZRIHXSA-N
XLogP2.05
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 52.05
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

methyl (E,2S,5R)-2-methyl-5-(phenylmethoxycarbonylamino)hex-3-enoate
CID 10613529
methyl 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 12675847
methyl (2R,3S)-2-hydroxy-3-(phenylmethoxycarbonylamino)butanoate
CID 56634953
benzyl N-(1,1-dimethoxybutan-2-yl)carbamate
CID 131091159
methyl 3,3,3-trifluoro-2-(phenylmethoxycarbonylamino)propanoate
CID 11077150
methyl 2-(phenylmethoxycarbonylamino)butanoate
CID 562283
methyl (2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoate
CID 6999535
methyl 4-hydroxy-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 77177528
benzyl N-[(3S)-1-hydroxy-3-methoxybutan-2-yl]carbamate
CID 144673303
benzyl N-(3-oxobutan-2-yl)carbamate
CID 18726564
benzyl N-(3-methylbutan-2-yl)carbamate;ethane
CID 145481818
benzyl N-[(2S)-3-oxobutan-2-yl]carbamate
CID 59895800

Frequently Asked Questions

What is the IUPAC name of methyl (E,2S,5S)-2-methoxy-5-(phenylmethoxycarbonylamino)hex-3-enoate?
The IUPAC name of methyl (E,2S,5S)-2-methoxy-5-(phenylmethoxycarbonylamino)hex-3-enoate (CID 10709858) is methyl (E,2S,5S)-2-methoxy-5-(phenylmethoxycarbonylamino)hex-3-enoate.
What is the SMILES notation for methyl (E,2S,5S)-2-methoxy-5-(phenylmethoxycarbonylamino)hex-3-enoate?
The canonical SMILES for methyl (E,2S,5S)-2-methoxy-5-(phenylmethoxycarbonylamino)hex-3-enoate is COC(=O)[C@H](/C=C/[C@H](C)NC(=O)OCc1ccccc1)OC.
What is the InChIKey of methyl (E,2S,5S)-2-methoxy-5-(phenylmethoxycarbonylamino)hex-3-enoate?
The InChIKey is HHOQALPAMBLXHE-OKWZRIHXSA-N. The full InChI is InChI=1S/C16H21NO5/c1-12(9-10-14(20-2)15(18)21-3)17-16(19)22-11-13-7-5-4-6-8-13/h4-10,12,14H,11H2,1-3H3,(H,17,19)/b10-9+/t12-,14-/m0/s1.
What are the key properties of methyl (E,2S,5S)-2-methoxy-5-(phenylmethoxycarbonylamino)hex-3-enoate?
methyl (E,2S,5S)-2-methoxy-5-(phenylmethoxycarbonylamino)hex-3-enoate has a molecular weight of 307.35 g/mol, XLogP of 2.05, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,2S,5S)-2-methoxy-5-(phenylmethoxycarbonylamino)hex-3-enoate is sourced from PubChem (CID 10709858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).