butyl 2-[[2-[but-3-ynoxycarbonyl(methyl)amino]-3-methylbutanoyl]-methylamino]-3-methylbutanoate

C21H36N2O5 — CID 91727828

IUPACbutyl 2-[[2-[but-3-ynoxycarbonyl(methyl)amino]-3-methylbutanoyl]-methylamino]-3-methylbutanoate
SMILESC#CCCOC(=O)N(C)C(C(=O)N(C)C(C(=O)OCCCC)C(C)C)C(C)C
InChIInChI=1S/C21H36N2O5/c1-9-11-13-27-20(25)18(16(5)6)22(7)19(24)17(15(3)4)23(8)21(26)28-14-12-10-2/h2,15-18H,9,11-14H2,1,3-8H3
InChIKeyXMWLHYLAJDSWRH-UHFFFAOYSA-N
MW396.53 g/mol
LogP2.93
Rot. Bonds11

About butyl 2-[[2-[but-3-ynoxycarbonyl(methyl)amino]-3-methylbutanoyl]-methylamino]-3-methylbutanoate

butyl 2-[[2-[but-3-ynoxycarbonyl(methyl)amino]-3-methylbutanoyl]-methylamino]-3-methylbutanoate (PubChem CID 91727828) has the molecular formula C21H36N2O5 and a molecular weight of 396.53 g/mol. Its IUPAC name is butyl 2-[[2-[but-3-ynoxycarbonyl(methyl)amino]-3-methylbutanoyl]-methylamino]-3-methylbutanoate.

Molecular Properties

Compound Namebutyl 2-[[2-[but-3-ynoxycarbonyl(methyl)amino]-3-methylbutanoyl]-methylamino]-3-methylbutanoate
PubChem CID91727828
Molecular FormulaC21H36N2O5
Molecular Weight396.53 g/mol
Exact Mass396.26
IUPAC Namebutyl 2-[[2-[but-3-ynoxycarbonyl(methyl)amino]-3-methylbutanoyl]-methylamino]-3-methylbutanoate
SMILESC#CCCOC(=O)N(C)C(C(=O)N(C)C(C(=O)OCCCC)C(C)C)C(C)C
InChIInChI=1S/C21H36N2O5/c1-9-11-13-27-20(25)18(16(5)6)22(7)19(24)17(15(3)4)23(8)21(26)28-14-12-10-2/h2,15-18H,9,11-14H2,1,3-8H3
InChIKeyXMWLHYLAJDSWRH-UHFFFAOYSA-N
XLogP2.93
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.53
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 2-[[2-[but-3-ynoxycarbonyl(methyl)amino]-3-methylbutanoyl]-methylamino]-3-methylbutanoate?
The IUPAC name of butyl 2-[[2-[but-3-ynoxycarbonyl(methyl)amino]-3-methylbutanoyl]-methylamino]-3-methylbutanoate (CID 91727828) is butyl 2-[[2-[but-3-ynoxycarbonyl(methyl)amino]-3-methylbutanoyl]-methylamino]-3-methylbutanoate.
What is the SMILES notation for butyl 2-[[2-[but-3-ynoxycarbonyl(methyl)amino]-3-methylbutanoyl]-methylamino]-3-methylbutanoate?
The canonical SMILES for butyl 2-[[2-[but-3-ynoxycarbonyl(methyl)amino]-3-methylbutanoyl]-methylamino]-3-methylbutanoate is C#CCCOC(=O)N(C)C(C(=O)N(C)C(C(=O)OCCCC)C(C)C)C(C)C.
What is the InChIKey of butyl 2-[[2-[but-3-ynoxycarbonyl(methyl)amino]-3-methylbutanoyl]-methylamino]-3-methylbutanoate?
The InChIKey is XMWLHYLAJDSWRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N2O5/c1-9-11-13-27-20(25)18(16(5)6)22(7)19(24)17(15(3)4)23(8)21(26)28-14-12-10-2/h2,15-18H,9,11-14H2,1,3-8H3.
What are the key properties of butyl 2-[[2-[but-3-ynoxycarbonyl(methyl)amino]-3-methylbutanoyl]-methylamino]-3-methylbutanoate?
butyl 2-[[2-[but-3-ynoxycarbonyl(methyl)amino]-3-methylbutanoyl]-methylamino]-3-methylbutanoate has a molecular weight of 396.53 g/mol, XLogP of 2.93, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[[2-[but-3-ynoxycarbonyl(methyl)amino]-3-methylbutanoyl]-methylamino]-3-methylbutanoate is sourced from PubChem (CID 91727828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).