heptyl 2-[[2-[ethoxycarbonyl(methyl)amino]-3-methylbutanoyl]-methylamino]-3-methylbutanoate

C22H42N2O5 — CID 91723049

IUPACheptyl 2-[[2-[ethoxycarbonyl(methyl)amino]-3-methylbutanoyl]-methylamino]-3-methylbutanoate
SMILESCCCCCCCOC(=O)C(C(C)C)N(C)C(=O)C(C(C)C)N(C)C(=O)OCC
InChIInChI=1S/C22H42N2O5/c1-9-11-12-13-14-15-29-21(26)19(17(5)6)23(7)20(25)18(16(3)4)24(8)22(27)28-10-2/h16-19H,9-15H2,1-8H3
InChIKeyPGALNCKVEWIAAD-UHFFFAOYSA-N
MW414.59 g/mol
LogP4.10
Rot. Bonds13

About heptyl 2-[[2-[ethoxycarbonyl(methyl)amino]-3-methylbutanoyl]-methylamino]-3-methylbutanoate

heptyl 2-[[2-[ethoxycarbonyl(methyl)amino]-3-methylbutanoyl]-methylamino]-3-methylbutanoate (PubChem CID 91723049) has the molecular formula C22H42N2O5 and a molecular weight of 414.59 g/mol. Its IUPAC name is heptyl 2-[[2-[ethoxycarbonyl(methyl)amino]-3-methylbutanoyl]-methylamino]-3-methylbutanoate.

Molecular Properties

Compound Nameheptyl 2-[[2-[ethoxycarbonyl(methyl)amino]-3-methylbutanoyl]-methylamino]-3-methylbutanoate
PubChem CID91723049
Molecular FormulaC22H42N2O5
Molecular Weight414.59 g/mol
Exact Mass414.31
IUPAC Nameheptyl 2-[[2-[ethoxycarbonyl(methyl)amino]-3-methylbutanoyl]-methylamino]-3-methylbutanoate
SMILESCCCCCCCOC(=O)C(C(C)C)N(C)C(=O)C(C(C)C)N(C)C(=O)OCC
InChIInChI=1S/C22H42N2O5/c1-9-11-12-13-14-15-29-21(26)19(17(5)6)23(7)20(25)18(16(3)4)24(8)22(27)28-10-2/h16-19H,9-15H2,1-8H3
InChIKeyPGALNCKVEWIAAD-UHFFFAOYSA-N
XLogP4.10
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.59
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze heptyl 2-[[2-[ethoxycarbonyl(methyl)amino]-3-methylbutanoyl]-methylamino]-3-methylbutanoate with MolForge

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Related Compounds

butyl 2-[hexoxycarbonyl(methyl)amino]-3-methylbutanoate
CID 91734822
tetradecyl 2-[butoxycarbonyl(methyl)amino]-3-methylbutanoate
CID 91729955
hexyl 3-methyl-2-[methyl-[3-methyl-2-[methyl(prop-2-ynoxycarbonyl)amino]butanoyl]amino]butanoate
CID 91725042
heptyl 3-methyl-2-[methyl(propoxycarbonyl)amino]butanoate
CID 91726060
pentyl 2-[butoxycarbonyl(methyl)amino]-3-methylbutanoate
CID 91729931
tetradecyl 2-[2-methoxyethoxycarbonyl(methyl)amino]-3-methylbutanoate
CID 91730234
dodecyl 3-methyl-2-[methyl(2-methylpropoxycarbonyl)amino]butanoate
CID 91729943
octadecyl 2-[2,2-dimethylpropoxycarbonyl(methyl)amino]-3-methylbutanoate
CID 91732937
decyl 2-[2-ethylhexoxycarbonyl(methyl)amino]-3-methylbutanoate
CID 91737921
hexadecyl 2-[2-ethylhexoxycarbonyl(methyl)amino]-3-methylbutanoate
CID 91737927
tetradecyl 2-[hexoxycarbonyl(methyl)amino]propanoate
CID 91729783
octyl 2-[hexoxycarbonyl(methyl)amino]propanoate
CID 91729777

Frequently Asked Questions

What is the IUPAC name of heptyl 2-[[2-[ethoxycarbonyl(methyl)amino]-3-methylbutanoyl]-methylamino]-3-methylbutanoate?
The IUPAC name of heptyl 2-[[2-[ethoxycarbonyl(methyl)amino]-3-methylbutanoyl]-methylamino]-3-methylbutanoate (CID 91723049) is heptyl 2-[[2-[ethoxycarbonyl(methyl)amino]-3-methylbutanoyl]-methylamino]-3-methylbutanoate.
What is the SMILES notation for heptyl 2-[[2-[ethoxycarbonyl(methyl)amino]-3-methylbutanoyl]-methylamino]-3-methylbutanoate?
The canonical SMILES for heptyl 2-[[2-[ethoxycarbonyl(methyl)amino]-3-methylbutanoyl]-methylamino]-3-methylbutanoate is CCCCCCCOC(=O)C(C(C)C)N(C)C(=O)C(C(C)C)N(C)C(=O)OCC.
What is the InChIKey of heptyl 2-[[2-[ethoxycarbonyl(methyl)amino]-3-methylbutanoyl]-methylamino]-3-methylbutanoate?
The InChIKey is PGALNCKVEWIAAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42N2O5/c1-9-11-12-13-14-15-29-21(26)19(17(5)6)23(7)20(25)18(16(3)4)24(8)22(27)28-10-2/h16-19H,9-15H2,1-8H3.
What are the key properties of heptyl 2-[[2-[ethoxycarbonyl(methyl)amino]-3-methylbutanoyl]-methylamino]-3-methylbutanoate?
heptyl 2-[[2-[ethoxycarbonyl(methyl)amino]-3-methylbutanoyl]-methylamino]-3-methylbutanoate has a molecular weight of 414.59 g/mol, XLogP of 4.10, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl 2-[[2-[ethoxycarbonyl(methyl)amino]-3-methylbutanoyl]-methylamino]-3-methylbutanoate is sourced from PubChem (CID 91723049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).