methyl (2S)-2,6-diamino-7-oxoicosanoate

C21H42N2O3 — CID 163979090

IUPACmethyl (2S)-2,6-diamino-7-oxoicosanoate
SMILESCCCCCCCCCCCCCC(=O)C(N)CCC[C@H](N)C(=O)OC
InChIInChI=1S/C21H42N2O3/c1-3-4-5-6-7-8-9-10-11-12-13-17-20(24)18(22)15-14-16-19(23)21(25)26-2/h18-19H,3-17,22-23H2,1-2H3/t18?,19-/m0/s1
InChIKeySWTWEZAMKJMJIK-GGYWPGCISA-N
MW370.58 g/mol
LogP4.25
Rot. Bonds18

About methyl (2S)-2,6-diamino-7-oxoicosanoate

methyl (2S)-2,6-diamino-7-oxoicosanoate (PubChem CID 163979090) has the molecular formula C21H42N2O3 and a molecular weight of 370.58 g/mol. Its IUPAC name is methyl (2S)-2,6-diamino-7-oxoicosanoate.

Molecular Properties

Compound Namemethyl (2S)-2,6-diamino-7-oxoicosanoate
PubChem CID163979090
Molecular FormulaC21H42N2O3
Molecular Weight370.58 g/mol
Exact Mass370.32
IUPAC Namemethyl (2S)-2,6-diamino-7-oxoicosanoate
SMILESCCCCCCCCCCCCCC(=O)C(N)CCC[C@H](N)C(=O)OC
InChIInChI=1S/C21H42N2O3/c1-3-4-5-6-7-8-9-10-11-12-13-17-20(24)18(22)15-14-16-19(23)21(25)26-2/h18-19H,3-17,22-23H2,1-2H3/t18?,19-/m0/s1
InChIKeySWTWEZAMKJMJIK-GGYWPGCISA-N
XLogP4.25
TPSA95.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.58
LogP ≤ 54.25
H-Bond Donors ≤ 52
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 methyl (2S)-2,6-diamino-7-oxoicosanoate?
The IUPAC name of methyl (2S)-2,6-diamino-7-oxoicosanoate (CID 163979090) is methyl (2S)-2,6-diamino-7-oxoicosanoate.
What is the SMILES notation for methyl (2S)-2,6-diamino-7-oxoicosanoate?
The canonical SMILES for methyl (2S)-2,6-diamino-7-oxoicosanoate is CCCCCCCCCCCCCC(=O)C(N)CCC[C@H](N)C(=O)OC.
What is the InChIKey of methyl (2S)-2,6-diamino-7-oxoicosanoate?
The InChIKey is SWTWEZAMKJMJIK-GGYWPGCISA-N. The full InChI is InChI=1S/C21H42N2O3/c1-3-4-5-6-7-8-9-10-11-12-13-17-20(24)18(22)15-14-16-19(23)21(25)26-2/h18-19H,3-17,22-23H2,1-2H3/t18?,19-/m0/s1.
What are the key properties of methyl (2S)-2,6-diamino-7-oxoicosanoate?
methyl (2S)-2,6-diamino-7-oxoicosanoate has a molecular weight of 370.58 g/mol, XLogP of 4.25, 18 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2,6-diamino-7-oxoicosanoate is sourced from PubChem (CID 163979090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).