6-[(2-pyren-1-ylacetyl)amino]hexanoic acid

C24H23NO3 — CID 102366960

IUPAC6-[(2-pyren-1-ylacetyl)amino]hexanoic acid
SMILESO=C(O)CCCCCNC(=O)Cc1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C24H23NO3/c26-21(25-14-3-1-2-7-22(27)28)15-19-11-10-18-9-8-16-5-4-6-17-12-13-20(19)24(18)23(16)17/h4-6,8-13H,1-3,7,14-15H2,(H,25,26)(H,27,28)
InChIKeyVMSZJXKOZRCQFK-UHFFFAOYSA-N
MW373.45 g/mol
LogP4.89
Rot. Bonds8

About 6-[(2-pyren-1-ylacetyl)amino]hexanoic acid

6-[(2-pyren-1-ylacetyl)amino]hexanoic acid (PubChem CID 102366960) has the molecular formula C24H23NO3 and a molecular weight of 373.45 g/mol. Its IUPAC name is 6-[(2-pyren-1-ylacetyl)amino]hexanoic acid.

Molecular Properties

Compound Name6-[(2-pyren-1-ylacetyl)amino]hexanoic acid
PubChem CID102366960
Molecular FormulaC24H23NO3
Molecular Weight373.45 g/mol
Exact Mass373.17
IUPAC Name6-[(2-pyren-1-ylacetyl)amino]hexanoic acid
SMILESO=C(O)CCCCCNC(=O)Cc1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C24H23NO3/c26-21(25-14-3-1-2-7-22(27)28)15-19-11-10-18-9-8-16-5-4-6-17-12-13-20(19)24(18)23(16)17/h4-6,8-13H,1-3,7,14-15H2,(H,25,26)(H,27,28)
InChIKeyVMSZJXKOZRCQFK-UHFFFAOYSA-N
XLogP4.89
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

N-propyl-2-pyren-1-ylacetamide
CID 139212800
4-pyren-1-ylbutanoic acid
CID 158173508
4-pyren-1-yl-N-tetradecylbutanamide
CID 100986528
N-(4-pyren-1-ylbutyl)hexanamide
CID 173264566
(Z)-18-pyren-1-yloctadec-9-enoic acid
CID 141412763
N-(pyren-1-ylmethyl)hexanamide
CID 146294504
4-pyren-1-yl-N-[3-[2-[3-(4-pyren-1-ylbutanoylamino)propoxy]ethoxy]propyl]butanamide
CID 90292871
6-(naphthalene-1-carbonylamino)hexanoic acid
CID 14196780
13-perylen-3-yltridecanoic acid
CID 71347967
N-(5-chloropentyl)-2-naphthalen-1-ylacetamide
CID 107321302
5-[[2-(2-methylphenyl)acetyl]amino]pentanoic acid
CID 62033790
decanoic acid;pyrene
CID 87535233

Frequently Asked Questions

What is the IUPAC name of 6-[(2-pyren-1-ylacetyl)amino]hexanoic acid?
The IUPAC name of 6-[(2-pyren-1-ylacetyl)amino]hexanoic acid (CID 102366960) is 6-[(2-pyren-1-ylacetyl)amino]hexanoic acid.
What is the SMILES notation for 6-[(2-pyren-1-ylacetyl)amino]hexanoic acid?
The canonical SMILES for 6-[(2-pyren-1-ylacetyl)amino]hexanoic acid is O=C(O)CCCCCNC(=O)Cc1ccc2ccc3cccc4ccc1c2c34.
What is the InChIKey of 6-[(2-pyren-1-ylacetyl)amino]hexanoic acid?
The InChIKey is VMSZJXKOZRCQFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23NO3/c26-21(25-14-3-1-2-7-22(27)28)15-19-11-10-18-9-8-16-5-4-6-17-12-13-20(19)24(18)23(16)17/h4-6,8-13H,1-3,7,14-15H2,(H,25,26)(H,27,28).
What are the key properties of 6-[(2-pyren-1-ylacetyl)amino]hexanoic acid?
6-[(2-pyren-1-ylacetyl)amino]hexanoic acid has a molecular weight of 373.45 g/mol, XLogP of 4.89, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-pyren-1-ylacetyl)amino]hexanoic acid is sourced from PubChem (CID 102366960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).