ditert-butyl 2-[[bis(prop-2-enyl)amino]methyl]-4-methanidyl-2-methylpentanedioate

C22H38NO4- — CID 21364876

IUPACditert-butyl 2-[[bis(prop-2-enyl)amino]methyl]-4-methanidyl-2-methylpentanedioate
SMILESC=CCN(CC=C)CC(C)(CC([CH2-])C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C22H38NO4/c1-11-13-23(14-12-2)16-22(10,19(25)27-21(7,8)9)15-17(3)18(24)26-20(4,5)6/h11-12,17H,1-3,13-16H2,4-10H3/q-1
InChIKeyGWWBRTBPOWTLGH-UHFFFAOYSA-N
MW380.55 g/mol
LogP4.19
Rot. Bonds10

About ditert-butyl 2-[[bis(prop-2-enyl)amino]methyl]-4-methanidyl-2-methylpentanedioate

ditert-butyl 2-[[bis(prop-2-enyl)amino]methyl]-4-methanidyl-2-methylpentanedioate (PubChem CID 21364876) has the molecular formula C22H38NO4- and a molecular weight of 380.55 g/mol. Its IUPAC name is ditert-butyl 2-[[bis(prop-2-enyl)amino]methyl]-4-methanidyl-2-methylpentanedioate.

Molecular Properties

Compound Nameditert-butyl 2-[[bis(prop-2-enyl)amino]methyl]-4-methanidyl-2-methylpentanedioate
PubChem CID21364876
Molecular FormulaC22H38NO4-
Molecular Weight380.55 g/mol
Exact Mass380.28
IUPAC Nameditert-butyl 2-[[bis(prop-2-enyl)amino]methyl]-4-methanidyl-2-methylpentanedioate
SMILESC=CCN(CC=C)CC(C)(CC([CH2-])C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C22H38NO4/c1-11-13-23(14-12-2)16-22(10,19(25)27-21(7,8)9)15-17(3)18(24)26-20(4,5)6/h11-12,17H,1-3,13-16H2,4-10H3/q-1
InChIKeyGWWBRTBPOWTLGH-UHFFFAOYSA-N
XLogP4.19
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.55
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-[bis(prop-2-enyl)amino]-2-trimethylsilylacetate
CID 23650776
tert-butyl 2-aminopent-4-enoate;hydrochloride
CID 139035813
ethyl 2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-prop-2-enylamino]acetate
CID 78979164
3-[bis(prop-2-enyl)amino]-2,2-dimethylpropanoyl chloride
CID 39254844
ethyl 2-[prop-2-enyl(2,2,2-trifluoroethyl)amino]acetate
CID 78977809
tert-butyl N-butan-2-yl-N-prop-2-enylcarbamate
CID 10375927
(2R,3R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(3,3,3-trifluoropropyl)hex-5-enoic acid
CID 90080059
ethyl 2,2-difluoro-3-[methyl(prop-2-enyl)amino]propanoate
CID 165461961
tert-butyl (2R)-2-amino-3-fluoropropanoate;hydrochloride
CID 171363962
tert-butyl N-[methyl(prop-2-enyl)amino]carbamate
CID 177168353
tert-butyl 2-ethyl-2,4-dimethylpentanoate
CID 90805514
tert-butyl N-but-3-enyl-N-prop-2-enylcarbamate;ethene;methanamine
CID 142306508

Frequently Asked Questions

What is the IUPAC name of ditert-butyl 2-[[bis(prop-2-enyl)amino]methyl]-4-methanidyl-2-methylpentanedioate?
The IUPAC name of ditert-butyl 2-[[bis(prop-2-enyl)amino]methyl]-4-methanidyl-2-methylpentanedioate (CID 21364876) is ditert-butyl 2-[[bis(prop-2-enyl)amino]methyl]-4-methanidyl-2-methylpentanedioate.
What is the SMILES notation for ditert-butyl 2-[[bis(prop-2-enyl)amino]methyl]-4-methanidyl-2-methylpentanedioate?
The canonical SMILES for ditert-butyl 2-[[bis(prop-2-enyl)amino]methyl]-4-methanidyl-2-methylpentanedioate is C=CCN(CC=C)CC(C)(CC([CH2-])C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl 2-[[bis(prop-2-enyl)amino]methyl]-4-methanidyl-2-methylpentanedioate?
The InChIKey is GWWBRTBPOWTLGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38NO4/c1-11-13-23(14-12-2)16-22(10,19(25)27-21(7,8)9)15-17(3)18(24)26-20(4,5)6/h11-12,17H,1-3,13-16H2,4-10H3/q-1.
What are the key properties of ditert-butyl 2-[[bis(prop-2-enyl)amino]methyl]-4-methanidyl-2-methylpentanedioate?
ditert-butyl 2-[[bis(prop-2-enyl)amino]methyl]-4-methanidyl-2-methylpentanedioate has a molecular weight of 380.55 g/mol, XLogP of 4.19, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 2-[[bis(prop-2-enyl)amino]methyl]-4-methanidyl-2-methylpentanedioate is sourced from PubChem (CID 21364876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).