4-(4-carboxylatohexanoylamino)benzoate

C14H15NO5-2 — CID 3275763

IUPAC4-(4-carboxylatohexanoylamino)benzoate
SMILESCCC(CCC(=O)Nc1ccc(C(=O)[O-])cc1)C(=O)[O-]
InChIInChI=1S/C14H17NO5/c1-2-9(13(17)18)5-8-12(16)15-11-6-3-10(4-7-11)14(19)20/h3-4,6-7,9H,2,5,8H2,1H3,(H,15,16)(H,17,18)(H,19,20)/p-2
InChIKeyDSBVWZKRZSRPKZ-UHFFFAOYSA-L
MW277.28 g/mol
LogP-0.46
Rot. Bonds7

About 4-(4-carboxylatohexanoylamino)benzoate

4-(4-carboxylatohexanoylamino)benzoate (PubChem CID 3275763) has the molecular formula C14H15NO5-2 and a molecular weight of 277.28 g/mol. Its IUPAC name is 4-(4-carboxylatohexanoylamino)benzoate.

Molecular Properties

Compound Name4-(4-carboxylatohexanoylamino)benzoate
PubChem CID3275763
Molecular FormulaC14H15NO5-2
Molecular Weight277.28 g/mol
Exact Mass277.10
IUPAC Name4-(4-carboxylatohexanoylamino)benzoate
SMILESCCC(CCC(=O)Nc1ccc(C(=O)[O-])cc1)C(=O)[O-]
InChIInChI=1S/C14H17NO5/c1-2-9(13(17)18)5-8-12(16)15-11-6-3-10(4-7-11)14(19)20/h3-4,6-7,9H,2,5,8H2,1H3,(H,15,16)(H,17,18)(H,19,20)/p-2
InChIKeyDSBVWZKRZSRPKZ-UHFFFAOYSA-L
XLogP-0.46
TPSA109.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 5-0.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-5-(4-ethoxycarbonylanilino)-2-ethyl-5-oxopentanoate
CID 6957061
sodium 4-(5-fluoroheptanoylamino)benzoate
CID 101304571
4-(3-carboxylatopropanoylamino)benzoate
CID 4170871
sodium 4-(5-fluorooctanoylamino)benzoate
CID 101304583
5-(4-chloroanilino)-2-ethyl-5-oxopentanoic acid
CID 112517527
(2S)-5-(2-chloroanilino)-2-ethyl-5-oxopentanoate
CID 6937397
(2R)-5-(2-chloroanilino)-2-ethyl-5-oxopentanoate
CID 6937398
(2R)-5-(4-methoxycarbonylanilino)-2-methyl-5-oxopentanoate
CID 6949424
sodium 4-(8-fluorooctanoylamino)benzoate
CID 101304589
N-[4-[4-(2-ethylbutanoyl)phenyl]phenyl]pentanamide
CID 69331432
sodium 4-(3-fluorodecanoylamino)benzoate
CID 101304609
ethyl 4-(4-methylpentanoylamino)benzoate
CID 43404103

Frequently Asked Questions

What is the IUPAC name of 4-(4-carboxylatohexanoylamino)benzoate?
The IUPAC name of 4-(4-carboxylatohexanoylamino)benzoate (CID 3275763) is 4-(4-carboxylatohexanoylamino)benzoate.
What is the SMILES notation for 4-(4-carboxylatohexanoylamino)benzoate?
The canonical SMILES for 4-(4-carboxylatohexanoylamino)benzoate is CCC(CCC(=O)Nc1ccc(C(=O)[O-])cc1)C(=O)[O-].
What is the InChIKey of 4-(4-carboxylatohexanoylamino)benzoate?
The InChIKey is DSBVWZKRZSRPKZ-UHFFFAOYSA-L. The full InChI is InChI=1S/C14H17NO5/c1-2-9(13(17)18)5-8-12(16)15-11-6-3-10(4-7-11)14(19)20/h3-4,6-7,9H,2,5,8H2,1H3,(H,15,16)(H,17,18)(H,19,20)/p-2.
What are the key properties of 4-(4-carboxylatohexanoylamino)benzoate?
4-(4-carboxylatohexanoylamino)benzoate has a molecular weight of 277.28 g/mol, XLogP of -0.46, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-carboxylatohexanoylamino)benzoate is sourced from PubChem (CID 3275763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).