nonadecyl (2S)-2,6-diaminohexanoate

C25H52N2O2 — CID 54272011

IUPACnonadecyl (2S)-2,6-diaminohexanoate
SMILESCCCCCCCCCCCCCCCCCCCOC(=O)[C@@H](N)CCCCN
InChIInChI=1S/C25H52N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23-29-25(28)24(27)21-18-19-22-26/h24H,2-23,26-27H2,1H3/t24-/m0/s1
InChIKeyRKUOBVCURRFJIA-DEOSSOPVSA-N
MW412.70 g/mol
LogP6.64
Rot. Bonds23

About nonadecyl (2S)-2,6-diaminohexanoate

nonadecyl (2S)-2,6-diaminohexanoate (PubChem CID 54272011) has the molecular formula C25H52N2O2 and a molecular weight of 412.70 g/mol. Its IUPAC name is nonadecyl (2S)-2,6-diaminohexanoate.

Molecular Properties

Compound Namenonadecyl (2S)-2,6-diaminohexanoate
PubChem CID54272011
Molecular FormulaC25H52N2O2
Molecular Weight412.70 g/mol
Exact Mass412.40
IUPAC Namenonadecyl (2S)-2,6-diaminohexanoate
SMILESCCCCCCCCCCCCCCCCCCCOC(=O)[C@@H](N)CCCCN
InChIInChI=1S/C25H52N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23-29-25(28)24(27)21-18-19-22-26/h24H,2-23,26-27H2,1H3/t24-/m0/s1
InChIKeyRKUOBVCURRFJIA-DEOSSOPVSA-N
XLogP6.64
TPSA78.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.70
LogP ≤ 56.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

octadecyl (2R)-2,6-diaminohexanoate
CID 98551343
octyl (2S)-2,6-diaminohexanoate;dihydrochloride
CID 157427819
butyl 2,7-diaminoheptanoate;hydrochloride
CID 87990912
dodecyl 2-aminododecanoate
CID 175586127
12-aminododecyl (2S)-2,6-diaminohexanoate
CID 175019301
hexadecyl (2S)-2-aminohexanoate
CID 10808138
(2S)-2,6-diaminohexanoic acid;didodecyl (2S)-2-aminopentanedioate
CID 172797569
heptyl (2R)-2-aminopentanoate
CID 107565724
heptyl 2-aminopentanoate
CID 61302463
6-aminohexyl 2-hexyloctanoate
CID 176644793
4-aminobutyl 2-hexyldecanoate
CID 171487520
ethyl (2R)-2,6-diaminohexanoate
CID 7018921

Frequently Asked Questions

What is the IUPAC name of nonadecyl (2S)-2,6-diaminohexanoate?
The IUPAC name of nonadecyl (2S)-2,6-diaminohexanoate (CID 54272011) is nonadecyl (2S)-2,6-diaminohexanoate.
What is the SMILES notation for nonadecyl (2S)-2,6-diaminohexanoate?
The canonical SMILES for nonadecyl (2S)-2,6-diaminohexanoate is CCCCCCCCCCCCCCCCCCCOC(=O)[C@@H](N)CCCCN.
What is the InChIKey of nonadecyl (2S)-2,6-diaminohexanoate?
The InChIKey is RKUOBVCURRFJIA-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H52N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23-29-25(28)24(27)21-18-19-22-26/h24H,2-23,26-27H2,1H3/t24-/m0/s1.
What are the key properties of nonadecyl (2S)-2,6-diaminohexanoate?
nonadecyl (2S)-2,6-diaminohexanoate has a molecular weight of 412.70 g/mol, XLogP of 6.64, 23 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for nonadecyl (2S)-2,6-diaminohexanoate is sourced from PubChem (CID 54272011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).