2-amino-6-[[(4R)-4-(dodecanoylamino)-5-ethoxy-5-oxopentanoyl]amino]heptanedioic acid

C26H47N3O8 — CID 51350159

IUPAC2-amino-6-[[(4R)-4-(dodecanoylamino)-5-ethoxy-5-oxopentanoyl]amino]heptanedioic acid
SMILESCCCCCCCCCCCC(=O)N[C@H](CCC(=O)NC(CCCC(N)C(=O)O)C(=O)O)C(=O)OCC
InChIInChI=1S/C26H47N3O8/c1-3-5-6-7-8-9-10-11-12-16-22(30)29-21(26(36)37-4-2)17-18-23(31)28-20(25(34)35)15-13-14-19(27)24(32)33/h19-21H,3-18,27H2,1-2H3,(H,28,31)(H,29,30)(H,32,33)(H,34,35)/t19?,20?,21-/m1/s1
InChIKeyQNLDHWNRVCPNAH-XVAXZDLZSA-N
MW529.68 g/mol
LogP2.89
Rot. Bonds23

About 2-amino-6-[[(4R)-4-(dodecanoylamino)-5-ethoxy-5-oxopentanoyl]amino]heptanedioic acid

2-amino-6-[[(4R)-4-(dodecanoylamino)-5-ethoxy-5-oxopentanoyl]amino]heptanedioic acid (PubChem CID 51350159) has the molecular formula C26H47N3O8 and a molecular weight of 529.68 g/mol. Its IUPAC name is 2-amino-6-[[(4R)-4-(dodecanoylamino)-5-ethoxy-5-oxopentanoyl]amino]heptanedioic acid.

Molecular Properties

Compound Name2-amino-6-[[(4R)-4-(dodecanoylamino)-5-ethoxy-5-oxopentanoyl]amino]heptanedioic acid
PubChem CID51350159
Molecular FormulaC26H47N3O8
Molecular Weight529.68 g/mol
Exact Mass529.34
IUPAC Name2-amino-6-[[(4R)-4-(dodecanoylamino)-5-ethoxy-5-oxopentanoyl]amino]heptanedioic acid
SMILESCCCCCCCCCCCC(=O)N[C@H](CCC(=O)NC(CCCC(N)C(=O)O)C(=O)O)C(=O)OCC
InChIInChI=1S/C26H47N3O8/c1-3-5-6-7-8-9-10-11-12-16-22(30)29-21(26(36)37-4-2)17-18-23(31)28-20(25(34)35)15-13-14-19(27)24(32)33/h19-21H,3-18,27H2,1-2H3,(H,28,31)(H,29,30)(H,32,33)(H,34,35)/t19?,20?,21-/m1/s1
InChIKeyQNLDHWNRVCPNAH-XVAXZDLZSA-N
XLogP2.89
TPSA185.12 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds23
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.68
LogP ≤ 52.89
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-amino-6-[[(4R)-4-(dodecanoylamino)-5-ethoxy-5-oxopentanoyl]amino]heptanedioic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[[(4R)-4-(dodecanoylamino)-5-ethoxy-5-oxopentanoyl]amino]heptanedioic acid?
The IUPAC name of 2-amino-6-[[(4R)-4-(dodecanoylamino)-5-ethoxy-5-oxopentanoyl]amino]heptanedioic acid (CID 51350159) is 2-amino-6-[[(4R)-4-(dodecanoylamino)-5-ethoxy-5-oxopentanoyl]amino]heptanedioic acid.
What is the SMILES notation for 2-amino-6-[[(4R)-4-(dodecanoylamino)-5-ethoxy-5-oxopentanoyl]amino]heptanedioic acid?
The canonical SMILES for 2-amino-6-[[(4R)-4-(dodecanoylamino)-5-ethoxy-5-oxopentanoyl]amino]heptanedioic acid is CCCCCCCCCCCC(=O)N[C@H](CCC(=O)NC(CCCC(N)C(=O)O)C(=O)O)C(=O)OCC.
What is the InChIKey of 2-amino-6-[[(4R)-4-(dodecanoylamino)-5-ethoxy-5-oxopentanoyl]amino]heptanedioic acid?
The InChIKey is QNLDHWNRVCPNAH-XVAXZDLZSA-N. The full InChI is InChI=1S/C26H47N3O8/c1-3-5-6-7-8-9-10-11-12-16-22(30)29-21(26(36)37-4-2)17-18-23(31)28-20(25(34)35)15-13-14-19(27)24(32)33/h19-21H,3-18,27H2,1-2H3,(H,28,31)(H,29,30)(H,32,33)(H,34,35)/t19?,20?,21-/m1/s1.
What are the key properties of 2-amino-6-[[(4R)-4-(dodecanoylamino)-5-ethoxy-5-oxopentanoyl]amino]heptanedioic acid?
2-amino-6-[[(4R)-4-(dodecanoylamino)-5-ethoxy-5-oxopentanoyl]amino]heptanedioic acid has a molecular weight of 529.68 g/mol, XLogP of 2.89, 23 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-[[(4R)-4-(dodecanoylamino)-5-ethoxy-5-oxopentanoyl]amino]heptanedioic acid is sourced from PubChem (CID 51350159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).