[8-[2-(2-aminopropanoyloxy)ethyl]-3-tert-butyl-4,4,7,7,9,9-hexamethyldecyl] 2-amino-3-methylbutanoate

C30H60N2O4 — CID 155090640

IUPAC[8-[2-(2-aminopropanoyloxy)ethyl]-3-tert-butyl-4,4,7,7,9,9-hexamethyldecyl] 2-amino-3-methylbutanoate
SMILESCC(N)C(=O)OCCC(C(C)(C)C)C(C)(C)CCC(C)(C)C(CCOC(=O)C(N)C(C)C)C(C)(C)C
InChIInChI=1S/C30H60N2O4/c1-20(2)24(32)26(34)36-19-15-23(28(7,8)9)30(12,13)17-16-29(10,11)22(27(4,5)6)14-18-35-25(33)21(3)31/h20-24H,14-19,31-32H2,1-13H3
InChIKeyROZWAWBWUDXTBX-UHFFFAOYSA-N
MW512.82 g/mol
LogP6.34
Rot. Bonds14

About [8-[2-(2-aminopropanoyloxy)ethyl]-3-tert-butyl-4,4,7,7,9,9-hexamethyldecyl] 2-amino-3-methylbutanoate

[8-[2-(2-aminopropanoyloxy)ethyl]-3-tert-butyl-4,4,7,7,9,9-hexamethyldecyl] 2-amino-3-methylbutanoate (PubChem CID 155090640) has the molecular formula C30H60N2O4 and a molecular weight of 512.82 g/mol. Its IUPAC name is [8-[2-(2-aminopropanoyloxy)ethyl]-3-tert-butyl-4,4,7,7,9,9-hexamethyldecyl] 2-amino-3-methylbutanoate.

Molecular Properties

Compound Name[8-[2-(2-aminopropanoyloxy)ethyl]-3-tert-butyl-4,4,7,7,9,9-hexamethyldecyl] 2-amino-3-methylbutanoate
PubChem CID155090640
Molecular FormulaC30H60N2O4
Molecular Weight512.82 g/mol
Exact Mass512.46
IUPAC Name[8-[2-(2-aminopropanoyloxy)ethyl]-3-tert-butyl-4,4,7,7,9,9-hexamethyldecyl] 2-amino-3-methylbutanoate
SMILESCC(N)C(=O)OCCC(C(C)(C)C)C(C)(C)CCC(C)(C)C(CCOC(=O)C(N)C(C)C)C(C)(C)C
InChIInChI=1S/C30H60N2O4/c1-20(2)24(32)26(34)36-19-15-23(28(7,8)9)30(12,13)17-16-29(10,11)22(27(4,5)6)14-18-35-25(33)21(3)31/h20-24H,14-19,31-32H2,1-13H3
InChIKeyROZWAWBWUDXTBX-UHFFFAOYSA-N
XLogP6.34
TPSA104.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.82
LogP ≤ 56.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [8-[2-(2-aminopropanoyloxy)ethyl]-3-tert-butyl-4,4,7,7,9,9-hexamethyldecyl] 2-amino-3-methylbutanoate?
The IUPAC name of [8-[2-(2-aminopropanoyloxy)ethyl]-3-tert-butyl-4,4,7,7,9,9-hexamethyldecyl] 2-amino-3-methylbutanoate (CID 155090640) is [8-[2-(2-aminopropanoyloxy)ethyl]-3-tert-butyl-4,4,7,7,9,9-hexamethyldecyl] 2-amino-3-methylbutanoate.
What is the SMILES notation for [8-[2-(2-aminopropanoyloxy)ethyl]-3-tert-butyl-4,4,7,7,9,9-hexamethyldecyl] 2-amino-3-methylbutanoate?
The canonical SMILES for [8-[2-(2-aminopropanoyloxy)ethyl]-3-tert-butyl-4,4,7,7,9,9-hexamethyldecyl] 2-amino-3-methylbutanoate is CC(N)C(=O)OCCC(C(C)(C)C)C(C)(C)CCC(C)(C)C(CCOC(=O)C(N)C(C)C)C(C)(C)C.
What is the InChIKey of [8-[2-(2-aminopropanoyloxy)ethyl]-3-tert-butyl-4,4,7,7,9,9-hexamethyldecyl] 2-amino-3-methylbutanoate?
The InChIKey is ROZWAWBWUDXTBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H60N2O4/c1-20(2)24(32)26(34)36-19-15-23(28(7,8)9)30(12,13)17-16-29(10,11)22(27(4,5)6)14-18-35-25(33)21(3)31/h20-24H,14-19,31-32H2,1-13H3.
What are the key properties of [8-[2-(2-aminopropanoyloxy)ethyl]-3-tert-butyl-4,4,7,7,9,9-hexamethyldecyl] 2-amino-3-methylbutanoate?
[8-[2-(2-aminopropanoyloxy)ethyl]-3-tert-butyl-4,4,7,7,9,9-hexamethyldecyl] 2-amino-3-methylbutanoate has a molecular weight of 512.82 g/mol, XLogP of 6.34, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [8-[2-(2-aminopropanoyloxy)ethyl]-3-tert-butyl-4,4,7,7,9,9-hexamethyldecyl] 2-amino-3-methylbutanoate is sourced from PubChem (CID 155090640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).