2-[[(Z)-13-[heptanoyl(propan-2-yl)amino]tridec-8-enoyl]amino]acetic acid

C25H46N2O4 — CID 66556285

IUPAC2-[[(Z)-13-[heptanoyl(propan-2-yl)amino]tridec-8-enoyl]amino]acetic acid
SMILESCCCCCCC(=O)N(CCCC/C=C\CCCCCCC(=O)NCC(=O)O)C(C)C
InChIInChI=1S/C25H46N2O4/c1-4-5-6-16-19-24(29)27(22(2)3)20-17-14-12-10-8-7-9-11-13-15-18-23(28)26-21-25(30)31/h8,10,22H,4-7,9,11-21H2,1-3H3,(H,26,28)(H,30,31)/b10-8-
InChIKeyAXDKJGXBBFRGQC-NTMALXAHSA-N
MW438.65 g/mol
LogP5.46
Rot. Bonds20

About 2-[[(Z)-13-[heptanoyl(propan-2-yl)amino]tridec-8-enoyl]amino]acetic acid

2-[[(Z)-13-[heptanoyl(propan-2-yl)amino]tridec-8-enoyl]amino]acetic acid (PubChem CID 66556285) has the molecular formula C25H46N2O4 and a molecular weight of 438.65 g/mol. Its IUPAC name is 2-[[(Z)-13-[heptanoyl(propan-2-yl)amino]tridec-8-enoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(Z)-13-[heptanoyl(propan-2-yl)amino]tridec-8-enoyl]amino]acetic acid
PubChem CID66556285
Molecular FormulaC25H46N2O4
Molecular Weight438.65 g/mol
Exact Mass438.35
IUPAC Name2-[[(Z)-13-[heptanoyl(propan-2-yl)amino]tridec-8-enoyl]amino]acetic acid
SMILESCCCCCCC(=O)N(CCCC/C=C\CCCCCCC(=O)NCC(=O)O)C(C)C
InChIInChI=1S/C25H46N2O4/c1-4-5-6-16-19-24(29)27(22(2)3)20-17-14-12-10-8-7-9-11-13-15-18-23(28)26-21-25(30)31/h8,10,22H,4-7,9,11-21H2,1-3H3,(H,26,28)(H,30,31)/b10-8-
InChIKeyAXDKJGXBBFRGQC-NTMALXAHSA-N
XLogP5.46
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.65
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[[(Z)-octadec-9-enoyl]amino]acetic acid
CID 6436908
2-[[(Z)-octadec-11-enoyl]amino]acetic acid
CID 135240006
2-[[(9E,12E)-octadeca-9,12-dienoyl]amino]acetic acid
CID 5353808
N-(13-amino-13-hydroxyiminotridec-5-enyl)-N-propan-2-ylheptanamide
CID 123690894
N-(13-iminotetradec-5-enyl)-N-propan-2-ylheptanamide
CID 123699210
(2S)-2-[2-carboxyethyl(octadec-9-enoyl)amino]propanoic acid
CID 54276023
1-[bis(1-hydroxyethyl)amino]ethanol;2-(tetradecanoylamino)acetic acid
CID 87532133
sodium;2-(hexadecanoylamino)acetic acid;hydride
CID 173207705
potassium;hydride;2-(octadecanoylamino)acetic acid
CID 174739574
2-[[(E)-non-5-enoyl]amino]acetic acid
CID 131802989
2-[9-[(Z)-hexadec-9-enoyl]oxynonadecanoylamino]acetic acid
CID 164500425
2-aminoacetic acid;2-amino-4-methylpentanoic acid;2-[[(Z)-octadec-9-enoyl]amino]acetic acid
CID 175400230

Frequently Asked Questions

What is the IUPAC name of 2-[[(Z)-13-[heptanoyl(propan-2-yl)amino]tridec-8-enoyl]amino]acetic acid?
The IUPAC name of 2-[[(Z)-13-[heptanoyl(propan-2-yl)amino]tridec-8-enoyl]amino]acetic acid (CID 66556285) is 2-[[(Z)-13-[heptanoyl(propan-2-yl)amino]tridec-8-enoyl]amino]acetic acid.
What is the SMILES notation for 2-[[(Z)-13-[heptanoyl(propan-2-yl)amino]tridec-8-enoyl]amino]acetic acid?
The canonical SMILES for 2-[[(Z)-13-[heptanoyl(propan-2-yl)amino]tridec-8-enoyl]amino]acetic acid is CCCCCCC(=O)N(CCCC/C=C\CCCCCCC(=O)NCC(=O)O)C(C)C.
What is the InChIKey of 2-[[(Z)-13-[heptanoyl(propan-2-yl)amino]tridec-8-enoyl]amino]acetic acid?
The InChIKey is AXDKJGXBBFRGQC-NTMALXAHSA-N. The full InChI is InChI=1S/C25H46N2O4/c1-4-5-6-16-19-24(29)27(22(2)3)20-17-14-12-10-8-7-9-11-13-15-18-23(28)26-21-25(30)31/h8,10,22H,4-7,9,11-21H2,1-3H3,(H,26,28)(H,30,31)/b10-8-.
What are the key properties of 2-[[(Z)-13-[heptanoyl(propan-2-yl)amino]tridec-8-enoyl]amino]acetic acid?
2-[[(Z)-13-[heptanoyl(propan-2-yl)amino]tridec-8-enoyl]amino]acetic acid has a molecular weight of 438.65 g/mol, XLogP of 5.46, 20 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(Z)-13-[heptanoyl(propan-2-yl)amino]tridec-8-enoyl]amino]acetic acid is sourced from PubChem (CID 66556285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).