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

C16H21NO4 — CID 10613529

IUPACmethyl (E,2S,5R)-2-methyl-5-(phenylmethoxycarbonylamino)hex-3-enoate
SMILESCOC(=O)[C@@H](C)/C=C/[C@@H](C)NC(=O)OCc1ccccc1
InChIInChI=1S/C16H21NO4/c1-12(15(18)20-3)9-10-13(2)17-16(19)21-11-14-7-5-4-6-8-14/h4-10,12-13H,11H2,1-3H3,(H,17,19)/b10-9+/t12-,13+/m0/s1
InChIKeyBRIJDVYAEIJSJQ-CCJARXIYSA-N
MW291.35 g/mol
LogP2.67
Rot. Bonds6

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

methyl (E,2S,5R)-2-methyl-5-(phenylmethoxycarbonylamino)hex-3-enoate (PubChem CID 10613529) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is methyl (E,2S,5R)-2-methyl-5-(phenylmethoxycarbonylamino)hex-3-enoate.

Molecular Properties

Compound Namemethyl (E,2S,5R)-2-methyl-5-(phenylmethoxycarbonylamino)hex-3-enoate
PubChem CID10613529
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Namemethyl (E,2S,5R)-2-methyl-5-(phenylmethoxycarbonylamino)hex-3-enoate
SMILESCOC(=O)[C@@H](C)/C=C/[C@@H](C)NC(=O)OCc1ccccc1
InChIInChI=1S/C16H21NO4/c1-12(15(18)20-3)9-10-13(2)17-16(19)21-11-14-7-5-4-6-8-14/h4-10,12-13H,11H2,1-3H3,(H,17,19)/b10-9+/t12-,13+/m0/s1
InChIKeyBRIJDVYAEIJSJQ-CCJARXIYSA-N
XLogP2.67
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (E,2S,5S)-2-methoxy-5-(phenylmethoxycarbonylamino)hex-3-enoate
CID 10709858
methyl 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 12675847
methyl (2R,3S)-2-hydroxy-3-(phenylmethoxycarbonylamino)butanoate
CID 56634953
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-(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
methyl 2,3-bis(phenylmethoxycarbonylamino)propanoate
CID 130148530
methyl (3R)-2-oxo-3-(phenylmethoxycarbonylamino)butanoate
CID 58773464

Frequently Asked Questions

What is the IUPAC name of methyl (E,2S,5R)-2-methyl-5-(phenylmethoxycarbonylamino)hex-3-enoate?
The IUPAC name of methyl (E,2S,5R)-2-methyl-5-(phenylmethoxycarbonylamino)hex-3-enoate (CID 10613529) is methyl (E,2S,5R)-2-methyl-5-(phenylmethoxycarbonylamino)hex-3-enoate.
What is the SMILES notation for methyl (E,2S,5R)-2-methyl-5-(phenylmethoxycarbonylamino)hex-3-enoate?
The canonical SMILES for methyl (E,2S,5R)-2-methyl-5-(phenylmethoxycarbonylamino)hex-3-enoate is COC(=O)[C@@H](C)/C=C/[C@@H](C)NC(=O)OCc1ccccc1.
What is the InChIKey of methyl (E,2S,5R)-2-methyl-5-(phenylmethoxycarbonylamino)hex-3-enoate?
The InChIKey is BRIJDVYAEIJSJQ-CCJARXIYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-12(15(18)20-3)9-10-13(2)17-16(19)21-11-14-7-5-4-6-8-14/h4-10,12-13H,11H2,1-3H3,(H,17,19)/b10-9+/t12-,13+/m0/s1.
What are the key properties of methyl (E,2S,5R)-2-methyl-5-(phenylmethoxycarbonylamino)hex-3-enoate?
methyl (E,2S,5R)-2-methyl-5-(phenylmethoxycarbonylamino)hex-3-enoate has a molecular weight of 291.35 g/mol, XLogP of 2.67, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,2S,5R)-2-methyl-5-(phenylmethoxycarbonylamino)hex-3-enoate is sourced from PubChem (CID 10613529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).