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

C23H40N2O5 — CID 91727824

IUPAChexyl 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)OCCCCCC)C(C)C)C(C)C
InChIInChI=1S/C23H40N2O5/c1-9-11-13-14-16-29-22(27)20(18(5)6)24(7)21(26)19(17(3)4)25(8)23(28)30-15-12-10-2/h2,17-20H,9,11-16H2,1,3-8H3
InChIKeyYTQSTSRETRALLX-UHFFFAOYSA-N
MW424.58 g/mol
LogP3.71
Rot. Bonds13

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

hexyl 2-[[2-[but-3-ynoxycarbonyl(methyl)amino]-3-methylbutanoyl]-methylamino]-3-methylbutanoate (PubChem CID 91727824) has the molecular formula C23H40N2O5 and a molecular weight of 424.58 g/mol. Its IUPAC name is hexyl 2-[[2-[but-3-ynoxycarbonyl(methyl)amino]-3-methylbutanoyl]-methylamino]-3-methylbutanoate.

Molecular Properties

Compound Namehexyl 2-[[2-[but-3-ynoxycarbonyl(methyl)amino]-3-methylbutanoyl]-methylamino]-3-methylbutanoate
PubChem CID91727824
Molecular FormulaC23H40N2O5
Molecular Weight424.58 g/mol
Exact Mass424.29
IUPAC Namehexyl 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)OCCCCCC)C(C)C)C(C)C
InChIInChI=1S/C23H40N2O5/c1-9-11-13-14-16-29-22(27)20(18(5)6)24(7)21(26)19(17(3)4)25(8)23(28)30-15-12-10-2/h2,17-20H,9,11-16H2,1,3-8H3
InChIKeyYTQSTSRETRALLX-UHFFFAOYSA-N
XLogP3.71
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.58
LogP ≤ 53.71
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 hexyl 2-[[2-[but-3-ynoxycarbonyl(methyl)amino]-3-methylbutanoyl]-methylamino]-3-methylbutanoate?
The IUPAC name of hexyl 2-[[2-[but-3-ynoxycarbonyl(methyl)amino]-3-methylbutanoyl]-methylamino]-3-methylbutanoate (CID 91727824) is hexyl 2-[[2-[but-3-ynoxycarbonyl(methyl)amino]-3-methylbutanoyl]-methylamino]-3-methylbutanoate.
What is the SMILES notation for hexyl 2-[[2-[but-3-ynoxycarbonyl(methyl)amino]-3-methylbutanoyl]-methylamino]-3-methylbutanoate?
The canonical SMILES for hexyl 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)OCCCCCC)C(C)C)C(C)C.
What is the InChIKey of hexyl 2-[[2-[but-3-ynoxycarbonyl(methyl)amino]-3-methylbutanoyl]-methylamino]-3-methylbutanoate?
The InChIKey is YTQSTSRETRALLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40N2O5/c1-9-11-13-14-16-29-22(27)20(18(5)6)24(7)21(26)19(17(3)4)25(8)23(28)30-15-12-10-2/h2,17-20H,9,11-16H2,1,3-8H3.
What are the key properties of hexyl 2-[[2-[but-3-ynoxycarbonyl(methyl)amino]-3-methylbutanoyl]-methylamino]-3-methylbutanoate?
hexyl 2-[[2-[but-3-ynoxycarbonyl(methyl)amino]-3-methylbutanoyl]-methylamino]-3-methylbutanoate has a molecular weight of 424.58 g/mol, XLogP of 3.71, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 2-[[2-[but-3-ynoxycarbonyl(methyl)amino]-3-methylbutanoyl]-methylamino]-3-methylbutanoate is sourced from PubChem (CID 91727824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).