2-methylpropyl 2-[methyl-[2-[methyl-[2-[methyl(prop-2-enoxycarbonyl)amino]propanoyl]amino]propanoyl]amino]propanoate

C20H35N3O6 — CID 91717807

IUPAC2-methylpropyl 2-[methyl-[2-[methyl-[2-[methyl(prop-2-enoxycarbonyl)amino]propanoyl]amino]propanoyl]amino]propanoate
SMILESC=CCOC(=O)N(C)C(C)C(=O)N(C)C(C)C(=O)N(C)C(C)C(=O)OCC(C)C
InChIInChI=1S/C20H35N3O6/c1-10-11-28-20(27)23(9)15(5)18(25)21(7)14(4)17(24)22(8)16(6)19(26)29-12-13(2)3/h10,13-16H,1,11-12H2,2-9H3
InChIKeyLWTSMLJKLXWVFC-UHFFFAOYSA-N
MW413.52 g/mol
LogP1.52
Rot. Bonds10

About 2-methylpropyl 2-[methyl-[2-[methyl-[2-[methyl(prop-2-enoxycarbonyl)amino]propanoyl]amino]propanoyl]amino]propanoate

2-methylpropyl 2-[methyl-[2-[methyl-[2-[methyl(prop-2-enoxycarbonyl)amino]propanoyl]amino]propanoyl]amino]propanoate (PubChem CID 91717807) has the molecular formula C20H35N3O6 and a molecular weight of 413.52 g/mol. Its IUPAC name is 2-methylpropyl 2-[methyl-[2-[methyl-[2-[methyl(prop-2-enoxycarbonyl)amino]propanoyl]amino]propanoyl]amino]propanoate.

Molecular Properties

Compound Name2-methylpropyl 2-[methyl-[2-[methyl-[2-[methyl(prop-2-enoxycarbonyl)amino]propanoyl]amino]propanoyl]amino]propanoate
PubChem CID91717807
Molecular FormulaC20H35N3O6
Molecular Weight413.52 g/mol
Exact Mass413.25
IUPAC Name2-methylpropyl 2-[methyl-[2-[methyl-[2-[methyl(prop-2-enoxycarbonyl)amino]propanoyl]amino]propanoyl]amino]propanoate
SMILESC=CCOC(=O)N(C)C(C)C(=O)N(C)C(C)C(=O)N(C)C(C)C(=O)OCC(C)C
InChIInChI=1S/C20H35N3O6/c1-10-11-28-20(27)23(9)15(5)18(25)21(7)14(4)17(24)22(8)16(6)19(26)29-12-13(2)3/h10,13-16H,1,11-12H2,2-9H3
InChIKeyLWTSMLJKLXWVFC-UHFFFAOYSA-N
XLogP1.52
TPSA96.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-methylpropyl 2-[methyl-[2-[methyl-[2-[methyl(prop-2-enoxycarbonyl)amino]propanoyl]amino]propanoyl]amino]propanoate with MolForge

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Related Compounds

DL-Alanyl-DL-alanine, N,N'-dimethyl-N'-(byt-3-en-1-yloxycarbonyl)-, byt-3-en-1-yl ester
CID 91722432
DL-Valyl-DL-valine, N-methyl-N-(but-3-en-1-yloxycarbonyl)-, but-3-en-1-yl ester
CID 91728384
Boc-N(allyl)Ala-N(allyl)Gly-OMe
CID 11772180
Prop-2-enyl 2-[acetyl(methyl)amino]-3-methylbutanoate
CID 15446108
Sarcosylsarcosine, N-allyloxycarbonyl-, ethyl ester
CID 6422701
Sarcosylsarcosine, N-allyloxycarbonyl-, butyl ester
CID 6422702
Sarcosylsarcosine, N-allyloxycarbonyl-, allyl ester
CID 6422704
Sarcosylsarcosine, N-allyloxycarbonyl-, propyl ester
CID 6422717
Sarcosylsarcosine, N-allyloxycarbonyl-, isohexyl ester
CID 6422719
Alanylalanine, N,N'-dimethyl-N'-allyloxycarbonyl-, isobutyl ester
CID 91717712
Alanylalanine, N,N'-dimethyl-N'-allyloxycarbonyl-, allyl ester
CID 91717713
Alanylalanine, N,N'-dimethyl-N'-allyloxycarbonyl-, butyl ester
CID 91717718

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 2-[methyl-[2-[methyl-[2-[methyl(prop-2-enoxycarbonyl)amino]propanoyl]amino]propanoyl]amino]propanoate?
The IUPAC name of 2-methylpropyl 2-[methyl-[2-[methyl-[2-[methyl(prop-2-enoxycarbonyl)amino]propanoyl]amino]propanoyl]amino]propanoate (CID 91717807) is 2-methylpropyl 2-[methyl-[2-[methyl-[2-[methyl(prop-2-enoxycarbonyl)amino]propanoyl]amino]propanoyl]amino]propanoate.
What is the SMILES notation for 2-methylpropyl 2-[methyl-[2-[methyl-[2-[methyl(prop-2-enoxycarbonyl)amino]propanoyl]amino]propanoyl]amino]propanoate?
The canonical SMILES for 2-methylpropyl 2-[methyl-[2-[methyl-[2-[methyl(prop-2-enoxycarbonyl)amino]propanoyl]amino]propanoyl]amino]propanoate is C=CCOC(=O)N(C)C(C)C(=O)N(C)C(C)C(=O)N(C)C(C)C(=O)OCC(C)C.
What is the InChIKey of 2-methylpropyl 2-[methyl-[2-[methyl-[2-[methyl(prop-2-enoxycarbonyl)amino]propanoyl]amino]propanoyl]amino]propanoate?
The InChIKey is LWTSMLJKLXWVFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N3O6/c1-10-11-28-20(27)23(9)15(5)18(25)21(7)14(4)17(24)22(8)16(6)19(26)29-12-13(2)3/h10,13-16H,1,11-12H2,2-9H3.
What are the key properties of 2-methylpropyl 2-[methyl-[2-[methyl-[2-[methyl(prop-2-enoxycarbonyl)amino]propanoyl]amino]propanoyl]amino]propanoate?
2-methylpropyl 2-[methyl-[2-[methyl-[2-[methyl(prop-2-enoxycarbonyl)amino]propanoyl]amino]propanoyl]amino]propanoate has a molecular weight of 413.52 g/mol, XLogP of 1.52, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2-[methyl-[2-[methyl-[2-[methyl(prop-2-enoxycarbonyl)amino]propanoyl]amino]propanoyl]amino]propanoate is sourced from PubChem (CID 91717807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).