methyl 2-[[(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enyl]amino]-3-hydroxypropanoate

C21H33NO4 — CID 18962918

IUPACmethyl 2-[[(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enyl]amino]-3-hydroxypropanoate
SMILESCOC(=O)C(CO)NC/C=C/c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C21H33NO4/c1-20(2,3)15-11-14(12-16(18(15)24)21(4,5)6)9-8-10-22-17(13-23)19(25)26-7/h8-9,11-12,17,22-24H,10,13H2,1-7H3/b9-8+
InChIKeyYRUGAHLSCOQVPC-CMDGGOBGSA-N
MW363.50 g/mol
LogP3.12
Rot. Bonds6

About methyl 2-[[(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enyl]amino]-3-hydroxypropanoate

methyl 2-[[(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enyl]amino]-3-hydroxypropanoate (PubChem CID 18962918) has the molecular formula C21H33NO4 and a molecular weight of 363.50 g/mol. Its IUPAC name is methyl 2-[[(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enyl]amino]-3-hydroxypropanoate.

Molecular Properties

Compound Namemethyl 2-[[(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enyl]amino]-3-hydroxypropanoate
PubChem CID18962918
Molecular FormulaC21H33NO4
Molecular Weight363.50 g/mol
Exact Mass363.24
IUPAC Namemethyl 2-[[(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enyl]amino]-3-hydroxypropanoate
SMILESCOC(=O)C(CO)NC/C=C/c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C21H33NO4/c1-20(2,3)15-11-14(12-16(18(15)24)21(4,5)6)9-8-10-22-17(13-23)19(25)26-7/h8-9,11-12,17,22-24H,10,13H2,1-7H3/b9-8+
InChIKeyYRUGAHLSCOQVPC-CMDGGOBGSA-N
XLogP3.12
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.50
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze methyl 2-[[(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enyl]amino]-3-hydroxypropanoate with MolForge

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Related Compounds

methyl 3-(3,4-dihydroxyphenyl)-2-[3-(3,4-dihydroxyphenyl)prop-2-enylamino]propanoate
CID 75001961
methyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-methylpropanoate
CID 18974158
methyl (2R)-2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-methoxyacetate
CID 1474473
9H-fluoren-9-ylmethyl N-[3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enyl]carbamate
CID 169470711
methyl 2-(3,5-ditert-butyl-4-hydroxyphenyl)but-3-enoate
CID 88850846
S-[3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enyl] ethanethioate
CID 169458363
2-[2,2-bis(3,5-ditert-butyl-4-hydroxyphenyl)acetyl]oxyethyl 2,2-bis(3,5-ditert-butyl-4-hydroxyphenyl)acetate
CID 87082508
methyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-iodopropanoate
CID 118054778
(E)-6-(3,5-ditert-butyl-4-hydroxyphenyl)hex-5-ene-2,4-dione
CID 173345608
(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-(2-methoxyethyl)prop-2-enamide
CID 24843641
(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoic acid
CID 689095
3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoyl]prop-2-enehydrazide
CID 139466693

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enyl]amino]-3-hydroxypropanoate?
The IUPAC name of methyl 2-[[(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enyl]amino]-3-hydroxypropanoate (CID 18962918) is methyl 2-[[(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enyl]amino]-3-hydroxypropanoate.
What is the SMILES notation for methyl 2-[[(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enyl]amino]-3-hydroxypropanoate?
The canonical SMILES for methyl 2-[[(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enyl]amino]-3-hydroxypropanoate is COC(=O)C(CO)NC/C=C/c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.
What is the InChIKey of methyl 2-[[(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enyl]amino]-3-hydroxypropanoate?
The InChIKey is YRUGAHLSCOQVPC-CMDGGOBGSA-N. The full InChI is InChI=1S/C21H33NO4/c1-20(2,3)15-11-14(12-16(18(15)24)21(4,5)6)9-8-10-22-17(13-23)19(25)26-7/h8-9,11-12,17,22-24H,10,13H2,1-7H3/b9-8+.
What are the key properties of methyl 2-[[(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enyl]amino]-3-hydroxypropanoate?
methyl 2-[[(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enyl]amino]-3-hydroxypropanoate has a molecular weight of 363.50 g/mol, XLogP of 3.12, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enyl]amino]-3-hydroxypropanoate is sourced from PubChem (CID 18962918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).