2-amino-6-[[4-carboxy-2-(tetradecanoylamino)butanoyl]amino]heptanedioic acid

C26H47N3O8 — CID 11998372

IUPAC2-amino-6-[[4-carboxy-2-(tetradecanoylamino)butanoyl]amino]heptanedioic acid
SMILESCCCCCCCCCCCCCC(=O)NC(CCC(=O)O)C(=O)NC(CCCC(N)C(=O)O)C(=O)O
InChIInChI=1S/C26H47N3O8/c1-2-3-4-5-6-7-8-9-10-11-12-16-22(30)28-20(17-18-23(31)32)24(33)29-21(26(36)37)15-13-14-19(27)25(34)35/h19-21H,2-18,27H2,1H3,(H,28,30)(H,29,33)(H,31,32)(H,34,35)(H,36,37)
InChIKeyXYXLSWLOFDGTCX-UHFFFAOYSA-N
MW529.68 g/mol
LogP3.19
Rot. Bonds24

About 2-amino-6-[[4-carboxy-2-(tetradecanoylamino)butanoyl]amino]heptanedioic acid

2-amino-6-[[4-carboxy-2-(tetradecanoylamino)butanoyl]amino]heptanedioic acid (PubChem CID 11998372) has the molecular formula C26H47N3O8 and a molecular weight of 529.68 g/mol. Its IUPAC name is 2-amino-6-[[4-carboxy-2-(tetradecanoylamino)butanoyl]amino]heptanedioic acid.

Molecular Properties

Compound Name2-amino-6-[[4-carboxy-2-(tetradecanoylamino)butanoyl]amino]heptanedioic acid
PubChem CID11998372
Molecular FormulaC26H47N3O8
Molecular Weight529.68 g/mol
Exact Mass529.34
IUPAC Name2-amino-6-[[4-carboxy-2-(tetradecanoylamino)butanoyl]amino]heptanedioic acid
SMILESCCCCCCCCCCCCCC(=O)NC(CCC(=O)O)C(=O)NC(CCCC(N)C(=O)O)C(=O)O
InChIInChI=1S/C26H47N3O8/c1-2-3-4-5-6-7-8-9-10-11-12-16-22(30)28-20(17-18-23(31)32)24(33)29-21(26(36)37)15-13-14-19(27)25(34)35/h19-21H,2-18,27H2,1H3,(H,28,30)(H,29,33)(H,31,32)(H,34,35)(H,36,37)
InChIKeyXYXLSWLOFDGTCX-UHFFFAOYSA-N
XLogP3.19
TPSA196.12 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds24
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.68
LogP ≤ 53.19
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-amino-6-[[4-carboxy-2-(tetradecanoylamino)butanoyl]amino]heptanedioic acid with MolForge

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Related Compounds

(6S)-2-amino-7-[[(1R)-1-carboxyethyl]amino]-6-[[(4R)-4-carboxy-4-(heptanoylamino)butanoyl]amino]-7-oxoheptanoic acid
CID 21119320
(2R)-2-(undecanoylamino)pentanedioic acid
CID 11472521
(2S)-2-(tetradecanoylamino)pentanedioic acid
CID 18634845
2-(dodecanoylamino)pentanedioic acid;bis(hexane)
CID 175093348
(2S)-2,6-bis[[(2S)-4-carboxy-2-(tetradecanoylamino)butanoyl]amino]hexanoic acid
CID 102099724
alumane;(2S)-2-(dodecanoylamino)pentanedioic acid
CID 173075186
azane;(2S)-2-(dodecanoylamino)pentanedioic acid
CID 173170599
N-Myristoyl-L-glutamic acid sodium salt
CID 87532244
potassium (2R)-2-(dodecanoylamino)pentanedioic acid
CID 10270407
(2S)-2-(hexanoylamino)pentanedioic acid
CID 54368145
2-(dodecanoylamino)pentanedioic acid;bis(hexanamide)
CID 175413316
(2S)-2-[[(2S)-2-[[(2S)-2-aminohexanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
CID 175745494

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[[4-carboxy-2-(tetradecanoylamino)butanoyl]amino]heptanedioic acid?
The IUPAC name of 2-amino-6-[[4-carboxy-2-(tetradecanoylamino)butanoyl]amino]heptanedioic acid (CID 11998372) is 2-amino-6-[[4-carboxy-2-(tetradecanoylamino)butanoyl]amino]heptanedioic acid.
What is the SMILES notation for 2-amino-6-[[4-carboxy-2-(tetradecanoylamino)butanoyl]amino]heptanedioic acid?
The canonical SMILES for 2-amino-6-[[4-carboxy-2-(tetradecanoylamino)butanoyl]amino]heptanedioic acid is CCCCCCCCCCCCCC(=O)NC(CCC(=O)O)C(=O)NC(CCCC(N)C(=O)O)C(=O)O.
What is the InChIKey of 2-amino-6-[[4-carboxy-2-(tetradecanoylamino)butanoyl]amino]heptanedioic acid?
The InChIKey is XYXLSWLOFDGTCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H47N3O8/c1-2-3-4-5-6-7-8-9-10-11-12-16-22(30)28-20(17-18-23(31)32)24(33)29-21(26(36)37)15-13-14-19(27)25(34)35/h19-21H,2-18,27H2,1H3,(H,28,30)(H,29,33)(H,31,32)(H,34,35)(H,36,37).
What are the key properties of 2-amino-6-[[4-carboxy-2-(tetradecanoylamino)butanoyl]amino]heptanedioic acid?
2-amino-6-[[4-carboxy-2-(tetradecanoylamino)butanoyl]amino]heptanedioic acid has a molecular weight of 529.68 g/mol, XLogP of 3.19, 24 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-[[4-carboxy-2-(tetradecanoylamino)butanoyl]amino]heptanedioic acid is sourced from PubChem (CID 11998372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).