butyl 2-[methyl-[2-[methyl-[2-[methyl(prop-2-ynoxycarbonyl)amino]propanoyl]amino]propanoyl]amino]propanoate

C20H33N3O6 — CID 91724919

IUPACbutyl 2-[methyl-[2-[methyl-[2-[methyl(prop-2-ynoxycarbonyl)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)OCCCC
InChIInChI=1S/C20H33N3O6/c1-9-11-13-28-19(26)16(5)22(7)17(24)14(3)21(6)18(25)15(4)23(8)20(27)29-12-10-2/h2,14-16H,9,11-13H2,1,3-8H3
InChIKeyQHJBVJAIUQJCAP-UHFFFAOYSA-N
MW411.50 g/mol
LogP1.11
Rot. Bonds10

About butyl 2-[methyl-[2-[methyl-[2-[methyl(prop-2-ynoxycarbonyl)amino]propanoyl]amino]propanoyl]amino]propanoate

butyl 2-[methyl-[2-[methyl-[2-[methyl(prop-2-ynoxycarbonyl)amino]propanoyl]amino]propanoyl]amino]propanoate (PubChem CID 91724919) has the molecular formula C20H33N3O6 and a molecular weight of 411.50 g/mol. Its IUPAC name is butyl 2-[methyl-[2-[methyl-[2-[methyl(prop-2-ynoxycarbonyl)amino]propanoyl]amino]propanoyl]amino]propanoate.

Molecular Properties

Compound Namebutyl 2-[methyl-[2-[methyl-[2-[methyl(prop-2-ynoxycarbonyl)amino]propanoyl]amino]propanoyl]amino]propanoate
PubChem CID91724919
Molecular FormulaC20H33N3O6
Molecular Weight411.50 g/mol
Exact Mass411.24
IUPAC Namebutyl 2-[methyl-[2-[methyl-[2-[methyl(prop-2-ynoxycarbonyl)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)OCCCC
InChIInChI=1S/C20H33N3O6/c1-9-11-13-28-19(26)16(5)22(7)17(24)14(3)21(6)18(25)15(4)23(8)20(27)29-12-10-2/h2,14-16H,9,11-13H2,1,3-8H3
InChIKeyQHJBVJAIUQJCAP-UHFFFAOYSA-N
XLogP1.11
TPSA96.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[1-(Acetoxymethyl)propyl-acetyl-amino]ethyl-acetyl-amino]butyl acetate
CID 470093
[(2S)-2-[2-[[(1R)-1-(acetoxymethyl)propyl]-acetyl-amino]ethyl-acetyl-amino]butyl] acetate
CID 470094
DL-Alanyl-DL-alanine, N,N'-dimethyl-N'-(byt-3-yn-1-yloxycarbonyl)-, byt-3-yn-1-yl ester
CID 91721412
DL-Alanyl-DL-alanyl-DL-alanine, N,N',N''-trimethyl-N''-(byt-3-yn-1-yloxycarbonyl)-, byt-3-yn-1-yl ester
CID 91721648
DL-Valyl-DL-Valine, N,N'-dimethyl-N'-(but-3-yn-1-yloxycarbonyl)-, but-3-yn-1-yl ester
CID 91727783
DL-Valyl-DL-Valine, N,N'-dimethyl-N'-(but-3-yn-1-yloxycarbonyl)-, hexyl ester
CID 91727824
DL-Valyl-DL-Valine, N,N'-dimethyl-N'-(but-3-yn-1-yloxycarbonyl)-, butyl ester
CID 91727828
DL-Valyl-DL-Valine, N,N'-dimethyl-N'-(but-3-yn-1-yloxycarbonyl)-, pentyl ester
CID 91727829
DL-Alanyl-DL-alanine, N,N'-dimethyl-N'-hexyloxycarbonyl-, hexyl ester
CID 91729787
DL-Alanyl-DL-alanyl-DL-alanine, N,N',N''-trimethyl-N'''-hexyloxycarbonyl-, hexyl ester
CID 91730003
Alanylalanine, N,N'-dimethyl-N'-methoxycarbonyl-, pentyl ester
CID 91709719
Alanylalanine, N,N'-dimethyl-N'-methoxycarbonyl-, hexyl ester
CID 91709721

Frequently Asked Questions

What is the IUPAC name of butyl 2-[methyl-[2-[methyl-[2-[methyl(prop-2-ynoxycarbonyl)amino]propanoyl]amino]propanoyl]amino]propanoate?
The IUPAC name of butyl 2-[methyl-[2-[methyl-[2-[methyl(prop-2-ynoxycarbonyl)amino]propanoyl]amino]propanoyl]amino]propanoate (CID 91724919) is butyl 2-[methyl-[2-[methyl-[2-[methyl(prop-2-ynoxycarbonyl)amino]propanoyl]amino]propanoyl]amino]propanoate.
What is the SMILES notation for butyl 2-[methyl-[2-[methyl-[2-[methyl(prop-2-ynoxycarbonyl)amino]propanoyl]amino]propanoyl]amino]propanoate?
The canonical SMILES for butyl 2-[methyl-[2-[methyl-[2-[methyl(prop-2-ynoxycarbonyl)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)OCCCC.
What is the InChIKey of butyl 2-[methyl-[2-[methyl-[2-[methyl(prop-2-ynoxycarbonyl)amino]propanoyl]amino]propanoyl]amino]propanoate?
The InChIKey is QHJBVJAIUQJCAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N3O6/c1-9-11-13-28-19(26)16(5)22(7)17(24)14(3)21(6)18(25)15(4)23(8)20(27)29-12-10-2/h2,14-16H,9,11-13H2,1,3-8H3.
What are the key properties of butyl 2-[methyl-[2-[methyl-[2-[methyl(prop-2-ynoxycarbonyl)amino]propanoyl]amino]propanoyl]amino]propanoate?
butyl 2-[methyl-[2-[methyl-[2-[methyl(prop-2-ynoxycarbonyl)amino]propanoyl]amino]propanoyl]amino]propanoate has a molecular weight of 411.50 g/mol, XLogP of 1.11, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[methyl-[2-[methyl-[2-[methyl(prop-2-ynoxycarbonyl)amino]propanoyl]amino]propanoyl]amino]propanoate is sourced from PubChem (CID 91724919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).