4-[[4-(1-hydroxypentan-2-yl)benzoyl]amino]butanoic acid

C16H23NO4 — CID 174567047

IUPAC4-[[4-(1-hydroxypentan-2-yl)benzoyl]amino]butanoic acid
SMILESCCCC(CO)c1ccc(C(=O)NCCCC(=O)O)cc1
InChIInChI=1S/C16H23NO4/c1-2-4-14(11-18)12-6-8-13(9-7-12)16(21)17-10-3-5-15(19)20/h6-9,14,18H,2-5,10-11H2,1H3,(H,17,21)(H,19,20)
InChIKeyYHVKUODNJPBIFH-UHFFFAOYSA-N
MW293.36 g/mol
LogP2.16
Rot. Bonds9

About 4-[[4-(1-hydroxypentan-2-yl)benzoyl]amino]butanoic acid

4-[[4-(1-hydroxypentan-2-yl)benzoyl]amino]butanoic acid (PubChem CID 174567047) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is 4-[[4-(1-hydroxypentan-2-yl)benzoyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[4-(1-hydroxypentan-2-yl)benzoyl]amino]butanoic acid
PubChem CID174567047
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Name4-[[4-(1-hydroxypentan-2-yl)benzoyl]amino]butanoic acid
SMILESCCCC(CO)c1ccc(C(=O)NCCCC(=O)O)cc1
InChIInChI=1S/C16H23NO4/c1-2-4-14(11-18)12-6-8-13(9-7-12)16(21)17-10-3-5-15(19)20/h6-9,14,18H,2-5,10-11H2,1H3,(H,17,21)(H,19,20)
InChIKeyYHVKUODNJPBIFH-UHFFFAOYSA-N
XLogP2.16
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(4-hexanoylbenzoyl)amino]butanoic acid
CID 174552698
4-(3-carboxypropylcarbamoyl)benzoic acid
CID 119112063
4-[[4-(diethylcarbamoyl)benzoyl]amino]butanoic acid
CID 119352901
5-[(4-ethylbenzoyl)amino]pentanoic acid
CID 62034291
4-[[4-(dimethylamino)benzoyl]amino]butanoic acid
CID 10658325
5-[(4-acetylbenzoyl)amino]pentanoic acid
CID 119234275
4-[[4-[(2-ethylbutanoylamino)methyl]benzoyl]amino]butanoic acid
CID 82033642
7-[(4-methylbenzoyl)amino]heptanoic acid
CID 24695278
4-[[4-(methylsulfanylmethyl)benzoyl]amino]butanoic acid
CID 43239271
4-[[4-[cyclohexyl(hydroxy)methyl]benzoyl]amino]butanoic acid
CID 174507866
4-[(3-hydroxy-2-phenylpropyl)carbamoylamino]butanoic acid
CID 122022299
3-[[4-(1-phenoxyhexyl)benzoyl]amino]propanoic acid
CID 11501554

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(1-hydroxypentan-2-yl)benzoyl]amino]butanoic acid?
The IUPAC name of 4-[[4-(1-hydroxypentan-2-yl)benzoyl]amino]butanoic acid (CID 174567047) is 4-[[4-(1-hydroxypentan-2-yl)benzoyl]amino]butanoic acid.
What is the SMILES notation for 4-[[4-(1-hydroxypentan-2-yl)benzoyl]amino]butanoic acid?
The canonical SMILES for 4-[[4-(1-hydroxypentan-2-yl)benzoyl]amino]butanoic acid is CCCC(CO)c1ccc(C(=O)NCCCC(=O)O)cc1.
What is the InChIKey of 4-[[4-(1-hydroxypentan-2-yl)benzoyl]amino]butanoic acid?
The InChIKey is YHVKUODNJPBIFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4/c1-2-4-14(11-18)12-6-8-13(9-7-12)16(21)17-10-3-5-15(19)20/h6-9,14,18H,2-5,10-11H2,1H3,(H,17,21)(H,19,20).
What are the key properties of 4-[[4-(1-hydroxypentan-2-yl)benzoyl]amino]butanoic acid?
4-[[4-(1-hydroxypentan-2-yl)benzoyl]amino]butanoic acid has a molecular weight of 293.36 g/mol, XLogP of 2.16, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(1-hydroxypentan-2-yl)benzoyl]amino]butanoic acid is sourced from PubChem (CID 174567047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).