2-amino-6-[bis[(2R)-2-hydroxydodecyl]amino]hexanoic acid

C30H62N2O4 — CID 154597375

IUPAC2-amino-6-[bis[(2R)-2-hydroxydodecyl]amino]hexanoic acid
SMILESCCCCCCCCCC[C@@H](O)CN(CCCCC(N)C(=O)O)C[C@H](O)CCCCCCCCCC
InChIInChI=1S/C30H62N2O4/c1-3-5-7-9-11-13-15-17-21-27(33)25-32(24-20-19-23-29(31)30(35)36)26-28(34)22-18-16-14-12-10-8-6-4-2/h27-29,33-34H,3-26,31H2,1-2H3,(H,35,36)/t27-,28-,29?/m1/s1
InChIKeyNDHFOLVSIBFGNB-KSSJMHQNSA-N
MW514.84 g/mol
LogP6.65
Rot. Bonds28

About 2-amino-6-[bis[(2R)-2-hydroxydodecyl]amino]hexanoic acid

2-amino-6-[bis[(2R)-2-hydroxydodecyl]amino]hexanoic acid (PubChem CID 154597375) has the molecular formula C30H62N2O4 and a molecular weight of 514.84 g/mol. Its IUPAC name is 2-amino-6-[bis[(2R)-2-hydroxydodecyl]amino]hexanoic acid.

Molecular Properties

Compound Name2-amino-6-[bis[(2R)-2-hydroxydodecyl]amino]hexanoic acid
PubChem CID154597375
Molecular FormulaC30H62N2O4
Molecular Weight514.84 g/mol
Exact Mass514.47
IUPAC Name2-amino-6-[bis[(2R)-2-hydroxydodecyl]amino]hexanoic acid
SMILESCCCCCCCCCC[C@@H](O)CN(CCCCC(N)C(=O)O)C[C@H](O)CCCCCCCCCC
InChIInChI=1S/C30H62N2O4/c1-3-5-7-9-11-13-15-17-21-27(33)25-32(24-20-19-23-29(31)30(35)36)26-28(34)22-18-16-14-12-10-8-6-4-2/h27-29,33-34H,3-26,31H2,1-2H3,(H,35,36)/t27-,28-,29?/m1/s1
InChIKeyNDHFOLVSIBFGNB-KSSJMHQNSA-N
XLogP6.65
TPSA107.02 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds28
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.84
LogP ≤ 56.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethane;1-[[(2R)-2-hydroxydodecyl]-pentylamino]dodecan-2-ol
CID 144985798
2-aminotetracosanoic acid
CID 88730229
(2S)-2-aminopentacosanoic acid
CID 158815459
(2S)-2-aminododecanoic acid
CID 10560640
4-[bis(2-hydroxyhexadecyl)amino]butanoic acid
CID 176659150
2-aminohexadecanoic acid;azane
CID 175267671
3-[bis(2-hydroxydecyl)amino]propanoic acid
CID 164829125
1-[4-hydroxybutyl(2-hydroxydodecyl)amino]dodecan-2-ol
CID 171428816
(2S)-2-amino-6-(diethylamino)hexanoic acid
CID 53320301
sodium;(2S)-2-aminotridecanoic acid;hydride
CID 174527444
1-(dibutylamino)undecan-2-ol
CID 101275149
(2,5-dioxopyrrolidin-1-yl) (2S)-2-amino-6-[bis[(2R)-2-hydroxydodecyl]amino]hexanoate
CID 118603451

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[bis[(2R)-2-hydroxydodecyl]amino]hexanoic acid?
The IUPAC name of 2-amino-6-[bis[(2R)-2-hydroxydodecyl]amino]hexanoic acid (CID 154597375) is 2-amino-6-[bis[(2R)-2-hydroxydodecyl]amino]hexanoic acid.
What is the SMILES notation for 2-amino-6-[bis[(2R)-2-hydroxydodecyl]amino]hexanoic acid?
The canonical SMILES for 2-amino-6-[bis[(2R)-2-hydroxydodecyl]amino]hexanoic acid is CCCCCCCCCC[C@@H](O)CN(CCCCC(N)C(=O)O)C[C@H](O)CCCCCCCCCC.
What is the InChIKey of 2-amino-6-[bis[(2R)-2-hydroxydodecyl]amino]hexanoic acid?
The InChIKey is NDHFOLVSIBFGNB-KSSJMHQNSA-N. The full InChI is InChI=1S/C30H62N2O4/c1-3-5-7-9-11-13-15-17-21-27(33)25-32(24-20-19-23-29(31)30(35)36)26-28(34)22-18-16-14-12-10-8-6-4-2/h27-29,33-34H,3-26,31H2,1-2H3,(H,35,36)/t27-,28-,29?/m1/s1.
What are the key properties of 2-amino-6-[bis[(2R)-2-hydroxydodecyl]amino]hexanoic acid?
2-amino-6-[bis[(2R)-2-hydroxydodecyl]amino]hexanoic acid has a molecular weight of 514.84 g/mol, XLogP of 6.65, 28 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-[bis[(2R)-2-hydroxydodecyl]amino]hexanoic acid is sourced from PubChem (CID 154597375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).