benzyl N-(3-methylbutan-2-yl)carbamate;2-formamidoacetic acid;(3Z)-3-methylhexa-1,3,5-triene

C23H34N2O5 — CID 162685389

IUPACbenzyl N-(3-methylbutan-2-yl)carbamate;2-formamidoacetic acid;(3Z)-3-methylhexa-1,3,5-triene
SMILESC=C/C=C(/C)C=C.CC(C)C(C)NC(=O)OCc1ccccc1.O=CNCC(=O)O
InChIInChI=1S/C13H19NO2.C7H10.C3H5NO3/c1-10(2)11(3)14-13(15)16-9-12-7-5-4-6-8-12;1-4-6-7(3)5-2;5-2-4-1-3(6)7/h4-8,10-11H,9H2,1-3H3,(H,14,15);4-6H,1-2H2,3H3;2H,1H2,(H,4,5)(H,6,7)/b;7-6-;
InChIKeySPXWBGHLLDFECN-IICHUWEQSA-N
MW418.53 g/mol
LogP4.08
Rot. Bonds9

About benzyl N-(3-methylbutan-2-yl)carbamate;2-formamidoacetic acid;(3Z)-3-methylhexa-1,3,5-triene

benzyl N-(3-methylbutan-2-yl)carbamate;2-formamidoacetic acid;(3Z)-3-methylhexa-1,3,5-triene (PubChem CID 162685389) has the molecular formula C23H34N2O5 and a molecular weight of 418.53 g/mol. Its IUPAC name is benzyl N-(3-methylbutan-2-yl)carbamate;2-formamidoacetic acid;(3Z)-3-methylhexa-1,3,5-triene.

Molecular Properties

Compound Namebenzyl N-(3-methylbutan-2-yl)carbamate;2-formamidoacetic acid;(3Z)-3-methylhexa-1,3,5-triene
PubChem CID162685389
Molecular FormulaC23H34N2O5
Molecular Weight418.53 g/mol
Exact Mass418.25
IUPAC Namebenzyl N-(3-methylbutan-2-yl)carbamate;2-formamidoacetic acid;(3Z)-3-methylhexa-1,3,5-triene
SMILESC=C/C=C(/C)C=C.CC(C)C(C)NC(=O)OCc1ccccc1.O=CNCC(=O)O
InChIInChI=1S/C13H19NO2.C7H10.C3H5NO3/c1-10(2)11(3)14-13(15)16-9-12-7-5-4-6-8-12;1-4-6-7(3)5-2;5-2-4-1-3(6)7/h4-8,10-11H,9H2,1-3H3,(H,14,15);4-6H,1-2H2,3H3;2H,1H2,(H,4,5)(H,6,7)/b;7-6-;
InChIKeySPXWBGHLLDFECN-IICHUWEQSA-N
XLogP4.08
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.53
LogP ≤ 54.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-(3-methylbutan-2-yl)carbamate;ethane
CID 145481818
benzyl N-(1,1-dicyclopropylpropan-2-yl)carbamate
CID 169081481
benzyl N-(1-formamido-4-methylpentan-2-yl)carbamate
CID 139240042
benzyl N-pent-4-en-2-ylcarbamate
CID 50916610
[(2S)-2-(phenylmethoxycarbonylamino)but-3-enyl] acetate
CID 11076288
triphenyl-[(1S)-1-(phenylmethoxycarbonylamino)ethyl]phosphanium
CID 57338291
methyl 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 12675847
benzyl N-(3-oxobutan-2-yl)carbamate
CID 18726564
acetamide;2-(phenylmethoxycarbonylamino)acetic acid
CID 142382396
benzyl N-[(2S)-3-oxobutan-2-yl]carbamate
CID 59895800
prop-2-enyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 11139956
[2-methyl-1-(phenylmethoxycarbonylamino)propyl]phosphonic acid
CID 12524618

Frequently Asked Questions

What is the IUPAC name of benzyl N-(3-methylbutan-2-yl)carbamate;2-formamidoacetic acid;(3Z)-3-methylhexa-1,3,5-triene?
The IUPAC name of benzyl N-(3-methylbutan-2-yl)carbamate;2-formamidoacetic acid;(3Z)-3-methylhexa-1,3,5-triene (CID 162685389) is benzyl N-(3-methylbutan-2-yl)carbamate;2-formamidoacetic acid;(3Z)-3-methylhexa-1,3,5-triene.
What is the SMILES notation for benzyl N-(3-methylbutan-2-yl)carbamate;2-formamidoacetic acid;(3Z)-3-methylhexa-1,3,5-triene?
The canonical SMILES for benzyl N-(3-methylbutan-2-yl)carbamate;2-formamidoacetic acid;(3Z)-3-methylhexa-1,3,5-triene is C=C/C=C(/C)C=C.CC(C)C(C)NC(=O)OCc1ccccc1.O=CNCC(=O)O.
What is the InChIKey of benzyl N-(3-methylbutan-2-yl)carbamate;2-formamidoacetic acid;(3Z)-3-methylhexa-1,3,5-triene?
The InChIKey is SPXWBGHLLDFECN-IICHUWEQSA-N. The full InChI is InChI=1S/C13H19NO2.C7H10.C3H5NO3/c1-10(2)11(3)14-13(15)16-9-12-7-5-4-6-8-12;1-4-6-7(3)5-2;5-2-4-1-3(6)7/h4-8,10-11H,9H2,1-3H3,(H,14,15);4-6H,1-2H2,3H3;2H,1H2,(H,4,5)(H,6,7)/b;7-6-;.
What are the key properties of benzyl N-(3-methylbutan-2-yl)carbamate;2-formamidoacetic acid;(3Z)-3-methylhexa-1,3,5-triene?
benzyl N-(3-methylbutan-2-yl)carbamate;2-formamidoacetic acid;(3Z)-3-methylhexa-1,3,5-triene has a molecular weight of 418.53 g/mol, XLogP of 4.08, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-(3-methylbutan-2-yl)carbamate;2-formamidoacetic acid;(3Z)-3-methylhexa-1,3,5-triene is sourced from PubChem (CID 162685389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).