2-[(3,4-diethoxybenzoyl)amino]-2-(oxan-3-yl)acetic acid

C18H25NO6 — CID 120547637

IUPAC2-[(3,4-diethoxybenzoyl)amino]-2-(oxan-3-yl)acetic acid
SMILESCCOc1ccc(C(=O)NC(C(=O)O)C2CCCOC2)cc1OCC
InChIInChI=1S/C18H25NO6/c1-3-24-14-8-7-12(10-15(14)25-4-2)17(20)19-16(18(21)22)13-6-5-9-23-11-13/h7-8,10,13,16H,3-6,9,11H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyKFZDBBXPASVZNU-UHFFFAOYSA-N
MW351.40 g/mol
LogP2.09
Rot. Bonds8

About 2-[(3,4-diethoxybenzoyl)amino]-2-(oxan-3-yl)acetic acid

2-[(3,4-diethoxybenzoyl)amino]-2-(oxan-3-yl)acetic acid (PubChem CID 120547637) has the molecular formula C18H25NO6 and a molecular weight of 351.40 g/mol. Its IUPAC name is 2-[(3,4-diethoxybenzoyl)amino]-2-(oxan-3-yl)acetic acid.

Molecular Properties

Compound Name2-[(3,4-diethoxybenzoyl)amino]-2-(oxan-3-yl)acetic acid
PubChem CID120547637
Molecular FormulaC18H25NO6
Molecular Weight351.40 g/mol
Exact Mass351.17
IUPAC Name2-[(3,4-diethoxybenzoyl)amino]-2-(oxan-3-yl)acetic acid
SMILESCCOc1ccc(C(=O)NC(C(=O)O)C2CCCOC2)cc1OCC
InChIInChI=1S/C18H25NO6/c1-3-24-14-8-7-12(10-15(14)25-4-2)17(20)19-16(18(21)22)13-6-5-9-23-11-13/h7-8,10,13,16H,3-6,9,11H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyKFZDBBXPASVZNU-UHFFFAOYSA-N
XLogP2.09
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4-butoxybenzoyl)amino]-2-(oxan-3-yl)acetic acid
CID 120547412
2-[(3-ethoxy-4-methoxyphenyl)carbamoylamino]-2-(oxan-3-yl)acetic acid
CID 119037277
2-cyclopropyl-2-[(3-ethoxy-4-methoxybenzoyl)amino]acetic acid
CID 62696695
2-[(4-methylbenzoyl)amino]-2-(oxan-3-yl)acetic acid
CID 120549071
2-[[4-(2-methylpropoxy)benzoyl]amino]-2-(oxan-3-yl)acetic acid
CID 120549072
2-[(3,5-dimethylbenzoyl)amino]-2-(oxan-3-yl)acetic acid
CID 120547871
2-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonylamino)-2-(oxan-3-yl)acetic acid
CID 120548221
2-[(6-methoxypyridine-3-carbonyl)amino]-2-(oxan-3-yl)acetic acid
CID 120547837
2-[[3-[ethyl(methyl)carbamoyl]benzoyl]amino]-2-(oxan-3-yl)acetic acid
CID 120548194
2-[[4-(2,2-dimethylpropylcarbamoyl)benzoyl]amino]-2-(oxan-3-yl)acetic acid
CID 120547769
2-(oxan-3-yl)-2-[[4-(phenoxymethyl)benzoyl]amino]acetic acid
CID 120547420
2-(1-benzothiophene-5-carbonylamino)-2-(oxan-3-yl)acetic acid
CID 120548414

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-diethoxybenzoyl)amino]-2-(oxan-3-yl)acetic acid?
The IUPAC name of 2-[(3,4-diethoxybenzoyl)amino]-2-(oxan-3-yl)acetic acid (CID 120547637) is 2-[(3,4-diethoxybenzoyl)amino]-2-(oxan-3-yl)acetic acid.
What is the SMILES notation for 2-[(3,4-diethoxybenzoyl)amino]-2-(oxan-3-yl)acetic acid?
The canonical SMILES for 2-[(3,4-diethoxybenzoyl)amino]-2-(oxan-3-yl)acetic acid is CCOc1ccc(C(=O)NC(C(=O)O)C2CCCOC2)cc1OCC.
What is the InChIKey of 2-[(3,4-diethoxybenzoyl)amino]-2-(oxan-3-yl)acetic acid?
The InChIKey is KFZDBBXPASVZNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO6/c1-3-24-14-8-7-12(10-15(14)25-4-2)17(20)19-16(18(21)22)13-6-5-9-23-11-13/h7-8,10,13,16H,3-6,9,11H2,1-2H3,(H,19,20)(H,21,22).
What are the key properties of 2-[(3,4-diethoxybenzoyl)amino]-2-(oxan-3-yl)acetic acid?
2-[(3,4-diethoxybenzoyl)amino]-2-(oxan-3-yl)acetic acid has a molecular weight of 351.40 g/mol, XLogP of 2.09, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-diethoxybenzoyl)amino]-2-(oxan-3-yl)acetic acid is sourced from PubChem (CID 120547637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).