hexyl 3-methyl-2-[methyl-[3-methyl-2-[methyl(prop-2-ynoxycarbonyl)amino]butanoyl]amino]butanoate

C22H38N2O5 — CID 91725042

IUPAChexyl 3-methyl-2-[methyl-[3-methyl-2-[methyl(prop-2-ynoxycarbonyl)amino]butanoyl]amino]butanoate
SMILESC#CCOC(=O)N(C)C(C(=O)N(C)C(C(=O)OCCCCCC)C(C)C)C(C)C
InChIInChI=1S/C22H38N2O5/c1-9-11-12-13-15-28-21(26)19(17(5)6)23(7)20(25)18(16(3)4)24(8)22(27)29-14-10-2/h2,16-19H,9,11-15H2,1,3-8H3
InChIKeyTWGPYBDBOBOOKK-UHFFFAOYSA-N
MW410.56 g/mol
LogP3.32
Rot. Bonds12

About hexyl 3-methyl-2-[methyl-[3-methyl-2-[methyl(prop-2-ynoxycarbonyl)amino]butanoyl]amino]butanoate

hexyl 3-methyl-2-[methyl-[3-methyl-2-[methyl(prop-2-ynoxycarbonyl)amino]butanoyl]amino]butanoate (PubChem CID 91725042) has the molecular formula C22H38N2O5 and a molecular weight of 410.56 g/mol. Its IUPAC name is hexyl 3-methyl-2-[methyl-[3-methyl-2-[methyl(prop-2-ynoxycarbonyl)amino]butanoyl]amino]butanoate.

Molecular Properties

Compound Namehexyl 3-methyl-2-[methyl-[3-methyl-2-[methyl(prop-2-ynoxycarbonyl)amino]butanoyl]amino]butanoate
PubChem CID91725042
Molecular FormulaC22H38N2O5
Molecular Weight410.56 g/mol
Exact Mass410.28
IUPAC Namehexyl 3-methyl-2-[methyl-[3-methyl-2-[methyl(prop-2-ynoxycarbonyl)amino]butanoyl]amino]butanoate
SMILESC#CCOC(=O)N(C)C(C(=O)N(C)C(C(=O)OCCCCCC)C(C)C)C(C)C
InChIInChI=1S/C22H38N2O5/c1-9-11-12-13-15-28-21(26)19(17(5)6)23(7)20(25)18(16(3)4)24(8)22(27)29-14-10-2/h2,16-19H,9,11-15H2,1,3-8H3
InChIKeyTWGPYBDBOBOOKK-UHFFFAOYSA-N
XLogP3.32
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.56
LogP ≤ 53.32
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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Related Compounds

4-methylpentyl 3-methyl-2-[methyl-[3-methyl-2-[methyl(prop-2-ynoxycarbonyl)amino]butanoyl]amino]butanoate
CID 91725041
heptyl 2-[[2-[ethoxycarbonyl(methyl)amino]-3-methylbutanoyl]-methylamino]-3-methylbutanoate
CID 91723049
pentadecyl 2-[methyl(prop-2-ynoxycarbonyl)amino]propanoate
CID 91716793
butyl 2-[hexoxycarbonyl(methyl)amino]-3-methylbutanoate
CID 91734822
tetradecyl 2-[butoxycarbonyl(methyl)amino]-3-methylbutanoate
CID 91729955
heptyl 3-methyl-2-[methyl(propoxycarbonyl)amino]butanoate
CID 91726060
pentyl 2-[butoxycarbonyl(methyl)amino]-3-methylbutanoate
CID 91729931
dodecyl 3-methyl-2-[methyl(2-methylpropoxycarbonyl)amino]butanoate
CID 91729943
tetradecyl 2-[2-methoxyethoxycarbonyl(methyl)amino]-3-methylbutanoate
CID 91730234
butyl 2-[methyl-[2-[methyl-[2-[methyl(prop-2-ynoxycarbonyl)amino]propanoyl]amino]propanoyl]amino]propanoate
CID 91724919
octadecyl 2-[2,2-dimethylpropoxycarbonyl(methyl)amino]-3-methylbutanoate
CID 91732937
decyl 2-[2-ethylhexoxycarbonyl(methyl)amino]-3-methylbutanoate
CID 91737921

Frequently Asked Questions

What is the IUPAC name of hexyl 3-methyl-2-[methyl-[3-methyl-2-[methyl(prop-2-ynoxycarbonyl)amino]butanoyl]amino]butanoate?
The IUPAC name of hexyl 3-methyl-2-[methyl-[3-methyl-2-[methyl(prop-2-ynoxycarbonyl)amino]butanoyl]amino]butanoate (CID 91725042) is hexyl 3-methyl-2-[methyl-[3-methyl-2-[methyl(prop-2-ynoxycarbonyl)amino]butanoyl]amino]butanoate.
What is the SMILES notation for hexyl 3-methyl-2-[methyl-[3-methyl-2-[methyl(prop-2-ynoxycarbonyl)amino]butanoyl]amino]butanoate?
The canonical SMILES for hexyl 3-methyl-2-[methyl-[3-methyl-2-[methyl(prop-2-ynoxycarbonyl)amino]butanoyl]amino]butanoate is C#CCOC(=O)N(C)C(C(=O)N(C)C(C(=O)OCCCCCC)C(C)C)C(C)C.
What is the InChIKey of hexyl 3-methyl-2-[methyl-[3-methyl-2-[methyl(prop-2-ynoxycarbonyl)amino]butanoyl]amino]butanoate?
The InChIKey is TWGPYBDBOBOOKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N2O5/c1-9-11-12-13-15-28-21(26)19(17(5)6)23(7)20(25)18(16(3)4)24(8)22(27)29-14-10-2/h2,16-19H,9,11-15H2,1,3-8H3.
What are the key properties of hexyl 3-methyl-2-[methyl-[3-methyl-2-[methyl(prop-2-ynoxycarbonyl)amino]butanoyl]amino]butanoate?
hexyl 3-methyl-2-[methyl-[3-methyl-2-[methyl(prop-2-ynoxycarbonyl)amino]butanoyl]amino]butanoate has a molecular weight of 410.56 g/mol, XLogP of 3.32, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 3-methyl-2-[methyl-[3-methyl-2-[methyl(prop-2-ynoxycarbonyl)amino]butanoyl]amino]butanoate is sourced from PubChem (CID 91725042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).