methyl (E,2S)-4-(2-methoxyphenyl)-2-(phenylmethoxycarbonylamino)but-3-enoate

C20H21NO5 — CID 11792510

IUPACmethyl (E,2S)-4-(2-methoxyphenyl)-2-(phenylmethoxycarbonylamino)but-3-enoate
SMILESCOC(=O)[C@H](/C=C/c1ccccc1OC)NC(=O)OCc1ccccc1
InChIInChI=1S/C20H21NO5/c1-24-18-11-7-6-10-16(18)12-13-17(19(22)25-2)21-20(23)26-14-15-8-4-3-5-9-15/h3-13,17H,14H2,1-2H3,(H,21,23)/b13-12+/t17-/m0/s1
InChIKeyKCNUDIJFPOUGOH-UJGDBWEASA-N
MW355.39 g/mol
LogP3.18
Rot. Bonds7

About methyl (E,2S)-4-(2-methoxyphenyl)-2-(phenylmethoxycarbonylamino)but-3-enoate

methyl (E,2S)-4-(2-methoxyphenyl)-2-(phenylmethoxycarbonylamino)but-3-enoate (PubChem CID 11792510) has the molecular formula C20H21NO5 and a molecular weight of 355.39 g/mol. Its IUPAC name is methyl (E,2S)-4-(2-methoxyphenyl)-2-(phenylmethoxycarbonylamino)but-3-enoate.

Molecular Properties

Compound Namemethyl (E,2S)-4-(2-methoxyphenyl)-2-(phenylmethoxycarbonylamino)but-3-enoate
PubChem CID11792510
Molecular FormulaC20H21NO5
Molecular Weight355.39 g/mol
Exact Mass355.14
IUPAC Namemethyl (E,2S)-4-(2-methoxyphenyl)-2-(phenylmethoxycarbonylamino)but-3-enoate
SMILESCOC(=O)[C@H](/C=C/c1ccccc1OC)NC(=O)OCc1ccccc1
InChIInChI=1S/C20H21NO5/c1-24-18-11-7-6-10-16(18)12-13-17(19(22)25-2)21-20(23)26-14-15-8-4-3-5-9-15/h3-13,17H,14H2,1-2H3,(H,21,23)/b13-12+/t17-/m0/s1
InChIKeyKCNUDIJFPOUGOH-UJGDBWEASA-N
XLogP3.18
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl N-[3-(2-methoxyphenyl)prop-2-enyl]carbamate
CID 169471209
benzyl N-[hydroxy-(2-methoxyphenyl)methyl]carbamate
CID 10755704
benzyl 2-(phenylmethoxycarbonylamino)but-3-enoate
CID 14780335
benzyl (2S)-2-(phenylmethoxycarbonylamino)but-3-enoate
CID 14780336
methyl (E,2S,5R)-2-methyl-5-(phenylmethoxycarbonylamino)hex-3-enoate
CID 10613529
methyl 3,3-dicyclopropyl-2-(phenylmethoxycarbonylamino)propanoate
CID 168869008
methyl 2-(phenylmethoxycarbonylamino)butanoate
CID 562283
methyl 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 12675847
methyl (2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoate
CID 6999535
methyl 5-hydroxy-2-(phenylmethoxycarbonylamino)-5-propyldodec-3-enoate
CID 75108304
2-methoxy-6-[3-(phenylmethoxycarbonylamino)prop-1-enyl]benzoic acid
CID 169472202
benzyl N-[(E)-3-[dimethyl(phenyl)silyl]-1-(2-methoxyphenyl)prop-2-enyl]carbamate
CID 122214437

Frequently Asked Questions

What is the IUPAC name of methyl (E,2S)-4-(2-methoxyphenyl)-2-(phenylmethoxycarbonylamino)but-3-enoate?
The IUPAC name of methyl (E,2S)-4-(2-methoxyphenyl)-2-(phenylmethoxycarbonylamino)but-3-enoate (CID 11792510) is methyl (E,2S)-4-(2-methoxyphenyl)-2-(phenylmethoxycarbonylamino)but-3-enoate.
What is the SMILES notation for methyl (E,2S)-4-(2-methoxyphenyl)-2-(phenylmethoxycarbonylamino)but-3-enoate?
The canonical SMILES for methyl (E,2S)-4-(2-methoxyphenyl)-2-(phenylmethoxycarbonylamino)but-3-enoate is COC(=O)[C@H](/C=C/c1ccccc1OC)NC(=O)OCc1ccccc1.
What is the InChIKey of methyl (E,2S)-4-(2-methoxyphenyl)-2-(phenylmethoxycarbonylamino)but-3-enoate?
The InChIKey is KCNUDIJFPOUGOH-UJGDBWEASA-N. The full InChI is InChI=1S/C20H21NO5/c1-24-18-11-7-6-10-16(18)12-13-17(19(22)25-2)21-20(23)26-14-15-8-4-3-5-9-15/h3-13,17H,14H2,1-2H3,(H,21,23)/b13-12+/t17-/m0/s1.
What are the key properties of methyl (E,2S)-4-(2-methoxyphenyl)-2-(phenylmethoxycarbonylamino)but-3-enoate?
methyl (E,2S)-4-(2-methoxyphenyl)-2-(phenylmethoxycarbonylamino)but-3-enoate has a molecular weight of 355.39 g/mol, XLogP of 3.18, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,2S)-4-(2-methoxyphenyl)-2-(phenylmethoxycarbonylamino)but-3-enoate is sourced from PubChem (CID 11792510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).