methyl 3-[[2-(hydroxymethyl)-2-phenylpent-4-enoyl]amino]-2,2,3-trimethylbutanoate

C20H29NO4 — CID 59887350

IUPACmethyl 3-[[2-(hydroxymethyl)-2-phenylpent-4-enoyl]amino]-2,2,3-trimethylbutanoate
SMILESC=CCC(CO)(C(=O)NC(C)(C)C(C)(C)C(=O)OC)c1ccccc1
InChIInChI=1S/C20H29NO4/c1-7-13-20(14-22,15-11-9-8-10-12-15)16(23)21-19(4,5)18(2,3)17(24)25-6/h7-12,22H,1,13-14H2,2-6H3,(H,21,23)
InChIKeyKKGIIHJQWCGFBO-UHFFFAOYSA-N
MW347.46 g/mol
LogP2.59
Rot. Bonds8

About methyl 3-[[2-(hydroxymethyl)-2-phenylpent-4-enoyl]amino]-2,2,3-trimethylbutanoate

methyl 3-[[2-(hydroxymethyl)-2-phenylpent-4-enoyl]amino]-2,2,3-trimethylbutanoate (PubChem CID 59887350) has the molecular formula C20H29NO4 and a molecular weight of 347.46 g/mol. Its IUPAC name is methyl 3-[[2-(hydroxymethyl)-2-phenylpent-4-enoyl]amino]-2,2,3-trimethylbutanoate.

Molecular Properties

Compound Namemethyl 3-[[2-(hydroxymethyl)-2-phenylpent-4-enoyl]amino]-2,2,3-trimethylbutanoate
PubChem CID59887350
Molecular FormulaC20H29NO4
Molecular Weight347.46 g/mol
Exact Mass347.21
IUPAC Namemethyl 3-[[2-(hydroxymethyl)-2-phenylpent-4-enoyl]amino]-2,2,3-trimethylbutanoate
SMILESC=CCC(CO)(C(=O)NC(C)(C)C(C)(C)C(=O)OC)c1ccccc1
InChIInChI=1S/C20H29NO4/c1-7-13-20(14-22,15-11-9-8-10-12-15)16(23)21-19(4,5)18(2,3)17(24)25-6/h7-12,22H,1,13-14H2,2-6H3,(H,21,23)
InChIKeyKKGIIHJQWCGFBO-UHFFFAOYSA-N
XLogP2.59
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 3-[[2-(hydroxymethyl)-2-phenylpent-4-enoyl]amino]-2,2,3-trimethylbutanoate with MolForge

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Related Compounds

methoxymethylbenzene;methyl 3-[[2-(hydroxymethyl)-2-phenylpent-4-enoyl]amino]-2,2,3-trimethylbutanoate
CID 90800659
methyl (2S)-2-phenyl-2-prop-2-enoxypent-4-enoate
CID 101079952
2-phenylpent-4-en-2-yl acetate
CID 15164764
methyl 2-(hydroxymethyl)-2-methylpent-4-enoate
CID 18728417
fluoro 2-methyl-2-phenylpent-4-enoate
CID 143008077
methyl (2R)-2-(4-aminophenyl)-2-phenyl-2-(prop-2-enylamino)acetate
CID 135143039
methyl 2,2-dimethyl-3-phenyl-3-trimethylsilyloxybutanoate
CID 11098418
methyl N-(2,2-diphenylpent-4-enyl)carbamate
CID 135072663
(2S)-2-methyl-2-phenylpent-4-enal
CID 10866831
1-O-methyl 3-O-(phenylselanylmethyl) 2-methyl-2-prop-2-enylpropanedioate
CID 171750511
methyl (2S)-2-(hydroxymethyl)-2-methyl-3-trityloxypropanoate
CID 124849930
methyl 2-(aminomethyl)-3-(4-aminophenyl)-2-phenylpropanoate
CID 106489201

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(hydroxymethyl)-2-phenylpent-4-enoyl]amino]-2,2,3-trimethylbutanoate?
The IUPAC name of methyl 3-[[2-(hydroxymethyl)-2-phenylpent-4-enoyl]amino]-2,2,3-trimethylbutanoate (CID 59887350) is methyl 3-[[2-(hydroxymethyl)-2-phenylpent-4-enoyl]amino]-2,2,3-trimethylbutanoate.
What is the SMILES notation for methyl 3-[[2-(hydroxymethyl)-2-phenylpent-4-enoyl]amino]-2,2,3-trimethylbutanoate?
The canonical SMILES for methyl 3-[[2-(hydroxymethyl)-2-phenylpent-4-enoyl]amino]-2,2,3-trimethylbutanoate is C=CCC(CO)(C(=O)NC(C)(C)C(C)(C)C(=O)OC)c1ccccc1.
What is the InChIKey of methyl 3-[[2-(hydroxymethyl)-2-phenylpent-4-enoyl]amino]-2,2,3-trimethylbutanoate?
The InChIKey is KKGIIHJQWCGFBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO4/c1-7-13-20(14-22,15-11-9-8-10-12-15)16(23)21-19(4,5)18(2,3)17(24)25-6/h7-12,22H,1,13-14H2,2-6H3,(H,21,23).
What are the key properties of methyl 3-[[2-(hydroxymethyl)-2-phenylpent-4-enoyl]amino]-2,2,3-trimethylbutanoate?
methyl 3-[[2-(hydroxymethyl)-2-phenylpent-4-enoyl]amino]-2,2,3-trimethylbutanoate has a molecular weight of 347.46 g/mol, XLogP of 2.59, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(hydroxymethyl)-2-phenylpent-4-enoyl]amino]-2,2,3-trimethylbutanoate is sourced from PubChem (CID 59887350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).