4-[[2-[2-(aminomethyl)phenyl]acetyl]amino]oxane-4-carboxylic acid

C15H20N2O4 — CID 115292476

IUPAC4-[[2-[2-(aminomethyl)phenyl]acetyl]amino]oxane-4-carboxylic acid
SMILESNCc1ccccc1CC(=O)NC1(C(=O)O)CCOCC1
InChIInChI=1S/C15H20N2O4/c16-10-12-4-2-1-3-11(12)9-13(18)17-15(14(19)20)5-7-21-8-6-15/h1-4H,5-10,16H2,(H,17,18)(H,19,20)
InChIKeyNDHABOVLRYBIMJ-UHFFFAOYSA-N
MW292.33 g/mol
LogP0.44
Rot. Bonds5

About 4-[[2-[2-(aminomethyl)phenyl]acetyl]amino]oxane-4-carboxylic acid

4-[[2-[2-(aminomethyl)phenyl]acetyl]amino]oxane-4-carboxylic acid (PubChem CID 115292476) has the molecular formula C15H20N2O4 and a molecular weight of 292.33 g/mol. Its IUPAC name is 4-[[2-[2-(aminomethyl)phenyl]acetyl]amino]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[[2-[2-(aminomethyl)phenyl]acetyl]amino]oxane-4-carboxylic acid
PubChem CID115292476
Molecular FormulaC15H20N2O4
Molecular Weight292.33 g/mol
Exact Mass292.14
IUPAC Name4-[[2-[2-(aminomethyl)phenyl]acetyl]amino]oxane-4-carboxylic acid
SMILESNCc1ccccc1CC(=O)NC1(C(=O)O)CCOCC1
InChIInChI=1S/C15H20N2O4/c16-10-12-4-2-1-3-11(12)9-13(18)17-15(14(19)20)5-7-21-8-6-15/h1-4H,5-10,16H2,(H,17,18)(H,19,20)
InChIKeyNDHABOVLRYBIMJ-UHFFFAOYSA-N
XLogP0.44
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 50.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[2-(2-chlorophenyl)acetyl]amino]oxane-4-carboxylic acid
CID 115291582
4-[3-(2-methylphenyl)propanoylamino]oxane-4-carboxylic acid
CID 115291472
4-[3-(2-chlorophenyl)propanoylamino]oxane-4-carboxylic acid
CID 115291777
1-[[2-(2-hydroxyphenyl)acetyl]amino]cyclopropane-1-carboxylic acid
CID 80740936
4-[[2-(3-bromophenyl)acetyl]amino]oxane-4-carboxylic acid
CID 115291429
4-[[(2R)-2-amino-3-phenylpropanoyl]amino]oxane-4-carboxylic acid
CID 115292457
4-(4-aminobutanoylamino)oxane-4-carboxylic acid
CID 115292423
1-[[2-(2-fluorophenyl)acetyl]amino]cyclopentane-1-carboxylic acid
CID 43329539
4-[(2-chlorophenyl)methylamino]oxane-4-carboxylic acid;hydrochloride
CID 71432484
3-[[2-(3-aminophenyl)acetyl]amino]oxolane-3-carboxylic acid
CID 65350121
1-[[2-[2-(trifluoromethyl)phenyl]acetyl]amino]cyclopropane-1-carboxylic acid
CID 75483399
4-(2-ethylanilino)oxane-4-carboxylic acid
CID 114992560

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[2-(aminomethyl)phenyl]acetyl]amino]oxane-4-carboxylic acid?
The IUPAC name of 4-[[2-[2-(aminomethyl)phenyl]acetyl]amino]oxane-4-carboxylic acid (CID 115292476) is 4-[[2-[2-(aminomethyl)phenyl]acetyl]amino]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[[2-[2-(aminomethyl)phenyl]acetyl]amino]oxane-4-carboxylic acid?
The canonical SMILES for 4-[[2-[2-(aminomethyl)phenyl]acetyl]amino]oxane-4-carboxylic acid is NCc1ccccc1CC(=O)NC1(C(=O)O)CCOCC1.
What is the InChIKey of 4-[[2-[2-(aminomethyl)phenyl]acetyl]amino]oxane-4-carboxylic acid?
The InChIKey is NDHABOVLRYBIMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O4/c16-10-12-4-2-1-3-11(12)9-13(18)17-15(14(19)20)5-7-21-8-6-15/h1-4H,5-10,16H2,(H,17,18)(H,19,20).
What are the key properties of 4-[[2-[2-(aminomethyl)phenyl]acetyl]amino]oxane-4-carboxylic acid?
4-[[2-[2-(aminomethyl)phenyl]acetyl]amino]oxane-4-carboxylic acid has a molecular weight of 292.33 g/mol, XLogP of 0.44, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[2-(aminomethyl)phenyl]acetyl]amino]oxane-4-carboxylic acid is sourced from PubChem (CID 115292476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).