2-[[3-[ethyl(methyl)carbamoyl]benzoyl]amino]-2-(oxan-3-yl)acetic acid

C18H24N2O5 — CID 120548194

IUPAC2-[[3-[ethyl(methyl)carbamoyl]benzoyl]amino]-2-(oxan-3-yl)acetic acid
SMILESCCN(C)C(=O)c1cccc(C(=O)NC(C(=O)O)C2CCCOC2)c1
InChIInChI=1S/C18H24N2O5/c1-3-20(2)17(22)13-7-4-6-12(10-13)16(21)19-15(18(23)24)14-8-5-9-25-11-14/h4,6-7,10,14-15H,3,5,8-9,11H2,1-2H3,(H,19,21)(H,23,24)
InChIKeyNXTJCYJGNCULTR-UHFFFAOYSA-N
MW348.40 g/mol
LogP1.39
Rot. Bonds6

About 2-[[3-[ethyl(methyl)carbamoyl]benzoyl]amino]-2-(oxan-3-yl)acetic acid

2-[[3-[ethyl(methyl)carbamoyl]benzoyl]amino]-2-(oxan-3-yl)acetic acid (PubChem CID 120548194) has the molecular formula C18H24N2O5 and a molecular weight of 348.40 g/mol. Its IUPAC name is 2-[[3-[ethyl(methyl)carbamoyl]benzoyl]amino]-2-(oxan-3-yl)acetic acid.

Molecular Properties

Compound Name2-[[3-[ethyl(methyl)carbamoyl]benzoyl]amino]-2-(oxan-3-yl)acetic acid
PubChem CID120548194
Molecular FormulaC18H24N2O5
Molecular Weight348.40 g/mol
Exact Mass348.17
IUPAC Name2-[[3-[ethyl(methyl)carbamoyl]benzoyl]amino]-2-(oxan-3-yl)acetic acid
SMILESCCN(C)C(=O)c1cccc(C(=O)NC(C(=O)O)C2CCCOC2)c1
InChIInChI=1S/C18H24N2O5/c1-3-20(2)17(22)13-7-4-6-12(10-13)16(21)19-15(18(23)24)14-8-5-9-25-11-14/h4,6-7,10,14-15H,3,5,8-9,11H2,1-2H3,(H,19,21)(H,23,24)
InChIKeyNXTJCYJGNCULTR-UHFFFAOYSA-N
XLogP1.39
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3,4-diethoxybenzoyl)amino]-2-(oxan-3-yl)acetic acid
CID 120547637
2-(oxan-3-yl)-2-[[3-(propan-2-ylsulfamoyl)benzoyl]amino]acetic acid
CID 120548970
2-[(4-methylbenzoyl)amino]-2-(oxan-3-yl)acetic acid
CID 120549071
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-[[3-(cyclohexanecarbonylamino)benzoyl]amino]-2-(oxan-3-yl)acetic acid
CID 120549018
2-[[4-(2,2-dimethylpropylcarbamoyl)benzoyl]amino]-2-(oxan-3-yl)acetic acid
CID 120547769
2-[[3-(4-chlorophenoxy)benzoyl]amino]-2-(oxan-3-yl)acetic acid
CID 120547587
2-(oxan-3-yl)-2-[[3-(prop-2-enylsulfamoyl)benzoyl]amino]acetic acid
CID 120547893
2-[(4-butoxybenzoyl)amino]-2-(oxan-3-yl)acetic acid
CID 120547412
2-[[5-(3-methylphenyl)pyridine-3-carbonyl]amino]-2-(oxan-3-yl)acetic acid
CID 120547588
(2R)-2-[[3-methyl-4-(1,2,4-triazol-1-yl)benzoyl]amino]-2-[(3S)-oxan-3-yl]acetic acid
CID 129467866

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[ethyl(methyl)carbamoyl]benzoyl]amino]-2-(oxan-3-yl)acetic acid?
The IUPAC name of 2-[[3-[ethyl(methyl)carbamoyl]benzoyl]amino]-2-(oxan-3-yl)acetic acid (CID 120548194) is 2-[[3-[ethyl(methyl)carbamoyl]benzoyl]amino]-2-(oxan-3-yl)acetic acid.
What is the SMILES notation for 2-[[3-[ethyl(methyl)carbamoyl]benzoyl]amino]-2-(oxan-3-yl)acetic acid?
The canonical SMILES for 2-[[3-[ethyl(methyl)carbamoyl]benzoyl]amino]-2-(oxan-3-yl)acetic acid is CCN(C)C(=O)c1cccc(C(=O)NC(C(=O)O)C2CCCOC2)c1.
What is the InChIKey of 2-[[3-[ethyl(methyl)carbamoyl]benzoyl]amino]-2-(oxan-3-yl)acetic acid?
The InChIKey is NXTJCYJGNCULTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O5/c1-3-20(2)17(22)13-7-4-6-12(10-13)16(21)19-15(18(23)24)14-8-5-9-25-11-14/h4,6-7,10,14-15H,3,5,8-9,11H2,1-2H3,(H,19,21)(H,23,24).
What are the key properties of 2-[[3-[ethyl(methyl)carbamoyl]benzoyl]amino]-2-(oxan-3-yl)acetic acid?
2-[[3-[ethyl(methyl)carbamoyl]benzoyl]amino]-2-(oxan-3-yl)acetic acid has a molecular weight of 348.40 g/mol, XLogP of 1.39, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[ethyl(methyl)carbamoyl]benzoyl]amino]-2-(oxan-3-yl)acetic acid is sourced from PubChem (CID 120548194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).