2-[[2,4-dimethyl-2-propyl-4-[2-(2,2,4-trimethylheptan-4-yl)cyclopropyl]pentanoyl]-methylamino]acetic acid

C26H49NO3 — CID 123664598

IUPAC2-[[2,4-dimethyl-2-propyl-4-[2-(2,2,4-trimethylheptan-4-yl)cyclopropyl]pentanoyl]-methylamino]acetic acid
SMILESCCCC(C)(CC(C)(C)C1CC1C(C)(CCC)CC(C)(C)C)C(=O)N(C)CC(=O)O
InChIInChI=1S/C26H49NO3/c1-11-13-25(8,17-23(3,4)5)20-15-19(20)24(6,7)18-26(9,14-12-2)22(30)27(10)16-21(28)29/h19-20H,11-18H2,1-10H3,(H,28,29)
InChIKeyDCNGRIGKMLQXIS-UHFFFAOYSA-N
MW423.68 g/mol
LogP6.63
Rot. Bonds12

About 2-[[2,4-dimethyl-2-propyl-4-[2-(2,2,4-trimethylheptan-4-yl)cyclopropyl]pentanoyl]-methylamino]acetic acid

2-[[2,4-dimethyl-2-propyl-4-[2-(2,2,4-trimethylheptan-4-yl)cyclopropyl]pentanoyl]-methylamino]acetic acid (PubChem CID 123664598) has the molecular formula C26H49NO3 and a molecular weight of 423.68 g/mol. Its IUPAC name is 2-[[2,4-dimethyl-2-propyl-4-[2-(2,2,4-trimethylheptan-4-yl)cyclopropyl]pentanoyl]-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[2,4-dimethyl-2-propyl-4-[2-(2,2,4-trimethylheptan-4-yl)cyclopropyl]pentanoyl]-methylamino]acetic acid
PubChem CID123664598
Molecular FormulaC26H49NO3
Molecular Weight423.68 g/mol
Exact Mass423.37
IUPAC Name2-[[2,4-dimethyl-2-propyl-4-[2-(2,2,4-trimethylheptan-4-yl)cyclopropyl]pentanoyl]-methylamino]acetic acid
SMILESCCCC(C)(CC(C)(C)C1CC1C(C)(CCC)CC(C)(C)C)C(=O)N(C)CC(=O)O
InChIInChI=1S/C26H49NO3/c1-11-13-25(8,17-23(3,4)5)20-15-19(20)24(6,7)18-26(9,14-12-2)22(30)27(10)16-21(28)29/h19-20H,11-18H2,1-10H3,(H,28,29)
InChIKeyDCNGRIGKMLQXIS-UHFFFAOYSA-N
XLogP6.63
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.68
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[[2,4-dimethyl-2-propyl-4-[2-(2,2,4-trimethylheptan-4-yl)cyclopropyl]pentanoyl]-methylamino]acetic acid?
The IUPAC name of 2-[[2,4-dimethyl-2-propyl-4-[2-(2,2,4-trimethylheptan-4-yl)cyclopropyl]pentanoyl]-methylamino]acetic acid (CID 123664598) is 2-[[2,4-dimethyl-2-propyl-4-[2-(2,2,4-trimethylheptan-4-yl)cyclopropyl]pentanoyl]-methylamino]acetic acid.
What is the SMILES notation for 2-[[2,4-dimethyl-2-propyl-4-[2-(2,2,4-trimethylheptan-4-yl)cyclopropyl]pentanoyl]-methylamino]acetic acid?
The canonical SMILES for 2-[[2,4-dimethyl-2-propyl-4-[2-(2,2,4-trimethylheptan-4-yl)cyclopropyl]pentanoyl]-methylamino]acetic acid is CCCC(C)(CC(C)(C)C1CC1C(C)(CCC)CC(C)(C)C)C(=O)N(C)CC(=O)O.
What is the InChIKey of 2-[[2,4-dimethyl-2-propyl-4-[2-(2,2,4-trimethylheptan-4-yl)cyclopropyl]pentanoyl]-methylamino]acetic acid?
The InChIKey is DCNGRIGKMLQXIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H49NO3/c1-11-13-25(8,17-23(3,4)5)20-15-19(20)24(6,7)18-26(9,14-12-2)22(30)27(10)16-21(28)29/h19-20H,11-18H2,1-10H3,(H,28,29).
What are the key properties of 2-[[2,4-dimethyl-2-propyl-4-[2-(2,2,4-trimethylheptan-4-yl)cyclopropyl]pentanoyl]-methylamino]acetic acid?
2-[[2,4-dimethyl-2-propyl-4-[2-(2,2,4-trimethylheptan-4-yl)cyclopropyl]pentanoyl]-methylamino]acetic acid has a molecular weight of 423.68 g/mol, XLogP of 6.63, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2,4-dimethyl-2-propyl-4-[2-(2,2,4-trimethylheptan-4-yl)cyclopropyl]pentanoyl]-methylamino]acetic acid is sourced from PubChem (CID 123664598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).