bis(3-methylbutyl) (2S)-2-(methylamino)butanedioate

C15H29NO4 — CID 122667152

IUPACbis(3-methylbutyl) (2S)-2-(methylamino)butanedioate
SMILESCN[C@@H](CC(=O)OCCC(C)C)C(=O)OCCC(C)C
InChIInChI=1S/C15H29NO4/c1-11(2)6-8-19-14(17)10-13(16-5)15(18)20-9-7-12(3)4/h11-13,16H,6-10H2,1-5H3/t13-/m0/s1
InChIKeyIXGWVZWLPOIAPD-ZDUSSCGKSA-N
MW287.40 g/mol
LogP2.14
Rot. Bonds10

About bis(3-methylbutyl) (2S)-2-(methylamino)butanedioate

bis(3-methylbutyl) (2S)-2-(methylamino)butanedioate (PubChem CID 122667152) has the molecular formula C15H29NO4 and a molecular weight of 287.40 g/mol. Its IUPAC name is bis(3-methylbutyl) (2S)-2-(methylamino)butanedioate.

Molecular Properties

Compound Namebis(3-methylbutyl) (2S)-2-(methylamino)butanedioate
PubChem CID122667152
Molecular FormulaC15H29NO4
Molecular Weight287.40 g/mol
Exact Mass287.21
IUPAC Namebis(3-methylbutyl) (2S)-2-(methylamino)butanedioate
SMILESCN[C@@H](CC(=O)OCCC(C)C)C(=O)OCCC(C)C
InChIInChI=1S/C15H29NO4/c1-11(2)6-8-19-14(17)10-13(16-5)15(18)20-9-7-12(3)4/h11-13,16H,6-10H2,1-5H3/t13-/m0/s1
InChIKeyIXGWVZWLPOIAPD-ZDUSSCGKSA-N
XLogP2.14
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.40
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze bis(3-methylbutyl) (2S)-2-(methylamino)butanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of bis(3-methylbutyl) (2S)-2-(methylamino)butanedioate?
The IUPAC name of bis(3-methylbutyl) (2S)-2-(methylamino)butanedioate (CID 122667152) is bis(3-methylbutyl) (2S)-2-(methylamino)butanedioate.
What is the SMILES notation for bis(3-methylbutyl) (2S)-2-(methylamino)butanedioate?
The canonical SMILES for bis(3-methylbutyl) (2S)-2-(methylamino)butanedioate is CN[C@@H](CC(=O)OCCC(C)C)C(=O)OCCC(C)C.
What is the InChIKey of bis(3-methylbutyl) (2S)-2-(methylamino)butanedioate?
The InChIKey is IXGWVZWLPOIAPD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H29NO4/c1-11(2)6-8-19-14(17)10-13(16-5)15(18)20-9-7-12(3)4/h11-13,16H,6-10H2,1-5H3/t13-/m0/s1.
What are the key properties of bis(3-methylbutyl) (2S)-2-(methylamino)butanedioate?
bis(3-methylbutyl) (2S)-2-(methylamino)butanedioate has a molecular weight of 287.40 g/mol, XLogP of 2.14, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-methylbutyl) (2S)-2-(methylamino)butanedioate is sourced from PubChem (CID 122667152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).