dimethyl (2S)-2-(octadecylamino)butanedioate

C24H47NO4 — CID 21118768

IUPACdimethyl (2S)-2-(octadecylamino)butanedioate
SMILESCCCCCCCCCCCCCCCCCCN[C@@H](CC(=O)OC)C(=O)OC
InChIInChI=1S/C24H47NO4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-22(24(27)29-3)21-23(26)28-2/h22,25H,4-21H2,1-3H3/t22-/m0/s1
InChIKeyGMXCEYLGVZDMKZ-QFIPXVFZSA-N
MW413.64 g/mol
LogP5.94
Rot. Bonds21

About dimethyl (2S)-2-(octadecylamino)butanedioate

dimethyl (2S)-2-(octadecylamino)butanedioate (PubChem CID 21118768) has the molecular formula C24H47NO4 and a molecular weight of 413.64 g/mol. Its IUPAC name is dimethyl (2S)-2-(octadecylamino)butanedioate.

Molecular Properties

Compound Namedimethyl (2S)-2-(octadecylamino)butanedioate
PubChem CID21118768
Molecular FormulaC24H47NO4
Molecular Weight413.64 g/mol
Exact Mass413.35
IUPAC Namedimethyl (2S)-2-(octadecylamino)butanedioate
SMILESCCCCCCCCCCCCCCCCCCN[C@@H](CC(=O)OC)C(=O)OC
InChIInChI=1S/C24H47NO4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-22(24(27)29-3)21-23(26)28-2/h22,25H,4-21H2,1-3H3/t22-/m0/s1
InChIKeyGMXCEYLGVZDMKZ-QFIPXVFZSA-N
XLogP5.94
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.64
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl (2S)-2-(octadecylamino)butanedioate?
The IUPAC name of dimethyl (2S)-2-(octadecylamino)butanedioate (CID 21118768) is dimethyl (2S)-2-(octadecylamino)butanedioate.
What is the SMILES notation for dimethyl (2S)-2-(octadecylamino)butanedioate?
The canonical SMILES for dimethyl (2S)-2-(octadecylamino)butanedioate is CCCCCCCCCCCCCCCCCCN[C@@H](CC(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl (2S)-2-(octadecylamino)butanedioate?
The InChIKey is GMXCEYLGVZDMKZ-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H47NO4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-22(24(27)29-3)21-23(26)28-2/h22,25H,4-21H2,1-3H3/t22-/m0/s1.
What are the key properties of dimethyl (2S)-2-(octadecylamino)butanedioate?
dimethyl (2S)-2-(octadecylamino)butanedioate has a molecular weight of 413.64 g/mol, XLogP of 5.94, 21 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2S)-2-(octadecylamino)butanedioate is sourced from PubChem (CID 21118768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).