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

C28H53N3O7 — CID 51349877

IUPAC2-amino-6-[[(4R)-4-carboxy-4-(dioctylamino)butanoyl]amino]heptanedioic acid
SMILESCCCCCCCCN(CCCCCCCC)[C@H](CCC(=O)NC(CCCC(N)C(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C28H53N3O7/c1-3-5-7-9-11-13-20-31(21-14-12-10-8-6-4-2)24(28(37)38)18-19-25(32)30-23(27(35)36)17-15-16-22(29)26(33)34/h22-24H,3-21,29H2,1-2H3,(H,30,32)(H,33,34)(H,35,36)(H,37,38)/t22?,23?,24-/m1/s1
InChIKeyINNAGUQMLVEAFD-KXTRFFEISA-N
MW543.75 g/mol
LogP4.39
Rot. Bonds26

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

2-amino-6-[[(4R)-4-carboxy-4-(dioctylamino)butanoyl]amino]heptanedioic acid (PubChem CID 51349877) has the molecular formula C28H53N3O7 and a molecular weight of 543.75 g/mol. Its IUPAC name is 2-amino-6-[[(4R)-4-carboxy-4-(dioctylamino)butanoyl]amino]heptanedioic acid.

Molecular Properties

Compound Name2-amino-6-[[(4R)-4-carboxy-4-(dioctylamino)butanoyl]amino]heptanedioic acid
PubChem CID51349877
Molecular FormulaC28H53N3O7
Molecular Weight543.75 g/mol
Exact Mass543.39
IUPAC Name2-amino-6-[[(4R)-4-carboxy-4-(dioctylamino)butanoyl]amino]heptanedioic acid
SMILESCCCCCCCCN(CCCCCCCC)[C@H](CCC(=O)NC(CCCC(N)C(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C28H53N3O7/c1-3-5-7-9-11-13-20-31(21-14-12-10-8-6-4-2)24(28(37)38)18-19-25(32)30-23(27(35)36)17-15-16-22(29)26(33)34/h22-24H,3-21,29H2,1-2H3,(H,30,32)(H,33,34)(H,35,36)(H,37,38)/t22?,23?,24-/m1/s1
InChIKeyINNAGUQMLVEAFD-KXTRFFEISA-N
XLogP4.39
TPSA170.26 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds26
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.75
LogP ≤ 54.39
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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 2-amino-6-[[(4R)-4-carboxy-4-(dioctylamino)butanoyl]amino]heptanedioic acid?
The IUPAC name of 2-amino-6-[[(4R)-4-carboxy-4-(dioctylamino)butanoyl]amino]heptanedioic acid (CID 51349877) is 2-amino-6-[[(4R)-4-carboxy-4-(dioctylamino)butanoyl]amino]heptanedioic acid.
What is the SMILES notation for 2-amino-6-[[(4R)-4-carboxy-4-(dioctylamino)butanoyl]amino]heptanedioic acid?
The canonical SMILES for 2-amino-6-[[(4R)-4-carboxy-4-(dioctylamino)butanoyl]amino]heptanedioic acid is CCCCCCCCN(CCCCCCCC)[C@H](CCC(=O)NC(CCCC(N)C(=O)O)C(=O)O)C(=O)O.
What is the InChIKey of 2-amino-6-[[(4R)-4-carboxy-4-(dioctylamino)butanoyl]amino]heptanedioic acid?
The InChIKey is INNAGUQMLVEAFD-KXTRFFEISA-N. The full InChI is InChI=1S/C28H53N3O7/c1-3-5-7-9-11-13-20-31(21-14-12-10-8-6-4-2)24(28(37)38)18-19-25(32)30-23(27(35)36)17-15-16-22(29)26(33)34/h22-24H,3-21,29H2,1-2H3,(H,30,32)(H,33,34)(H,35,36)(H,37,38)/t22?,23?,24-/m1/s1.
What are the key properties of 2-amino-6-[[(4R)-4-carboxy-4-(dioctylamino)butanoyl]amino]heptanedioic acid?
2-amino-6-[[(4R)-4-carboxy-4-(dioctylamino)butanoyl]amino]heptanedioic acid has a molecular weight of 543.75 g/mol, XLogP of 4.39, 26 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-[[(4R)-4-carboxy-4-(dioctylamino)butanoyl]amino]heptanedioic acid is sourced from PubChem (CID 51349877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).