(2S)-2-amino-6-[di(dodecanoyl)amino]hexanoic acid;octadecan-1-amine

C48H97N3O4 — CID 87345820

IUPAC(2S)-2-amino-6-[di(dodecanoyl)amino]hexanoic acid;octadecan-1-amine
SMILESCCCCCCCCCCCC(=O)N(CCCC[C@H](N)C(=O)O)C(=O)CCCCCCCCCCC.CCCCCCCCCCCCCCCCCCN
InChIInChI=1S/C30H58N2O4.C18H39N/c1-3-5-7-9-11-13-15-17-19-24-28(33)32(26-22-21-23-27(31)30(35)36)29(34)25-20-18-16-14-12-10-8-6-4-2;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h27H,3-26,31H2,1-2H3,(H,35,36);2-19H2,1H3/t27-;/m0./s1
InChIKeyWBWKEWGBVGGKPL-YCBFMBTMSA-N
MW780.32 g/mol
LogP13.97
Rot. Bonds42

About (2S)-2-amino-6-[di(dodecanoyl)amino]hexanoic acid;octadecan-1-amine

(2S)-2-amino-6-[di(dodecanoyl)amino]hexanoic acid;octadecan-1-amine (PubChem CID 87345820) has the molecular formula C48H97N3O4 and a molecular weight of 780.32 g/mol. Its IUPAC name is (2S)-2-amino-6-[di(dodecanoyl)amino]hexanoic acid;octadecan-1-amine.

Molecular Properties

Compound Name(2S)-2-amino-6-[di(dodecanoyl)amino]hexanoic acid;octadecan-1-amine
PubChem CID87345820
Molecular FormulaC48H97N3O4
Molecular Weight780.32 g/mol
Exact Mass779.75
IUPAC Name(2S)-2-amino-6-[di(dodecanoyl)amino]hexanoic acid;octadecan-1-amine
SMILESCCCCCCCCCCCC(=O)N(CCCC[C@H](N)C(=O)O)C(=O)CCCCCCCCCCC.CCCCCCCCCCCCCCCCCCN
InChIInChI=1S/C30H58N2O4.C18H39N/c1-3-5-7-9-11-13-15-17-19-24-28(33)32(26-22-21-23-27(31)30(35)36)29(34)25-20-18-16-14-12-10-8-6-4-2;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h27H,3-26,31H2,1-2H3,(H,35,36);2-19H2,1H3/t27-;/m0./s1
InChIKeyWBWKEWGBVGGKPL-YCBFMBTMSA-N
XLogP13.97
TPSA126.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds42
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500780.32
LogP ≤ 513.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,6-diaminohexanoic acid;dodecanamide
CID 87964138
decanoic acid;(2S)-2,6-diaminohexanoic acid
CID 87982832
2-aminohexanoic acid;2,6-diaminohexanoic acid
CID 22006143
(2S)-2-amino-5-[carbamimidoyl(tetradecanoyl)amino]pentanoic acid
CID 87374783
N-[(2S)-2,6-diaminohexanoyl]-N-octanoyloctanamide
CID 139816414
2-aminotetracosanoic acid
CID 88730229
(2S)-2-aminopentacosanoic acid
CID 158815459
(2S)-2-aminododecanoic acid
CID 10560640
2,6-diaminohexanoic acid;tetrahexylazanium
CID 175208101
sodium;2,6-diaminohexanoic acid;dodecane
CID 174884182
2-aminopentanoic acid;(2S)-2,6-diaminohexanoic acid
CID 121439677
2-aminohexadecanoic acid;azane
CID 175267671

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-6-[di(dodecanoyl)amino]hexanoic acid;octadecan-1-amine?
The IUPAC name of (2S)-2-amino-6-[di(dodecanoyl)amino]hexanoic acid;octadecan-1-amine (CID 87345820) is (2S)-2-amino-6-[di(dodecanoyl)amino]hexanoic acid;octadecan-1-amine.
What is the SMILES notation for (2S)-2-amino-6-[di(dodecanoyl)amino]hexanoic acid;octadecan-1-amine?
The canonical SMILES for (2S)-2-amino-6-[di(dodecanoyl)amino]hexanoic acid;octadecan-1-amine is CCCCCCCCCCCC(=O)N(CCCC[C@H](N)C(=O)O)C(=O)CCCCCCCCCCC.CCCCCCCCCCCCCCCCCCN.
What is the InChIKey of (2S)-2-amino-6-[di(dodecanoyl)amino]hexanoic acid;octadecan-1-amine?
The InChIKey is WBWKEWGBVGGKPL-YCBFMBTMSA-N. The full InChI is InChI=1S/C30H58N2O4.C18H39N/c1-3-5-7-9-11-13-15-17-19-24-28(33)32(26-22-21-23-27(31)30(35)36)29(34)25-20-18-16-14-12-10-8-6-4-2;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h27H,3-26,31H2,1-2H3,(H,35,36);2-19H2,1H3/t27-;/m0./s1.
What are the key properties of (2S)-2-amino-6-[di(dodecanoyl)amino]hexanoic acid;octadecan-1-amine?
(2S)-2-amino-6-[di(dodecanoyl)amino]hexanoic acid;octadecan-1-amine has a molecular weight of 780.32 g/mol, XLogP of 13.97, 42 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-6-[di(dodecanoyl)amino]hexanoic acid;octadecan-1-amine is sourced from PubChem (CID 87345820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).