2-[[3-(cyclohexanecarbonylamino)benzoyl]amino]-2-(oxan-3-yl)acetic acid

C21H28N2O5 — CID 120549018

IUPAC2-[[3-(cyclohexanecarbonylamino)benzoyl]amino]-2-(oxan-3-yl)acetic acid
SMILESO=C(NC(C(=O)O)C1CCCOC1)c1cccc(NC(=O)C2CCCCC2)c1
InChIInChI=1S/C21H28N2O5/c24-19(14-6-2-1-3-7-14)22-17-10-4-8-15(12-17)20(25)23-18(21(26)27)16-9-5-11-28-13-16/h4,8,10,12,14,16,18H,1-3,5-7,9,11,13H2,(H,22,24)(H,23,25)(H,26,27)
InChIKeyOKOWQGUJCHXJIF-UHFFFAOYSA-N
MW388.46 g/mol
LogP2.82
Rot. Bonds6

About 2-[[3-(cyclohexanecarbonylamino)benzoyl]amino]-2-(oxan-3-yl)acetic acid

2-[[3-(cyclohexanecarbonylamino)benzoyl]amino]-2-(oxan-3-yl)acetic acid (PubChem CID 120549018) has the molecular formula C21H28N2O5 and a molecular weight of 388.46 g/mol. Its IUPAC name is 2-[[3-(cyclohexanecarbonylamino)benzoyl]amino]-2-(oxan-3-yl)acetic acid.

Molecular Properties

Compound Name2-[[3-(cyclohexanecarbonylamino)benzoyl]amino]-2-(oxan-3-yl)acetic acid
PubChem CID120549018
Molecular FormulaC21H28N2O5
Molecular Weight388.46 g/mol
Exact Mass388.20
IUPAC Name2-[[3-(cyclohexanecarbonylamino)benzoyl]amino]-2-(oxan-3-yl)acetic acid
SMILESO=C(NC(C(=O)O)C1CCCOC1)c1cccc(NC(=O)C2CCCCC2)c1
InChIInChI=1S/C21H28N2O5/c24-19(14-6-2-1-3-7-14)22-17-10-4-8-15(12-17)20(25)23-18(21(26)27)16-9-5-11-28-13-16/h4,8,10,12,14,16,18H,1-3,5-7,9,11,13H2,(H,22,24)(H,23,25)(H,26,27)
InChIKeyOKOWQGUJCHXJIF-UHFFFAOYSA-N
XLogP2.82
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-cyclohexylbenzoyl)amino]-2-(oxan-3-yl)acetic acid
CID 120548745
3-(cyclohexanecarbonylamino)-N-(1-hydroxypropan-2-yl)benzamide
CID 78866259
2-(oxan-3-yl)-2-[[3-(propan-2-ylsulfamoyl)benzoyl]amino]acetic acid
CID 120548970
2-[[3-[ethyl(methyl)carbamoyl]benzoyl]amino]-2-(oxan-3-yl)acetic acid
CID 120548194
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-acetamidobenzoyl)amino]-2-cyclopropylacetic acid
CID 62696710
N-[(2S)-butan-2-yl]-3-(cyclohexanecarbonylamino)benzamide
CID 42427444
3-(cyclopropanecarbonylamino)-N-propan-2-ylbenzamide
CID 17197396
2-(1-benzothiophene-5-carbonylamino)-2-(oxan-3-yl)acetic acid
CID 120548414
(2R)-2-[(4-cyclobutylbenzoyl)amino]-2-[(3S)-oxan-3-yl]acetic acid
CID 129469945

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(cyclohexanecarbonylamino)benzoyl]amino]-2-(oxan-3-yl)acetic acid?
The IUPAC name of 2-[[3-(cyclohexanecarbonylamino)benzoyl]amino]-2-(oxan-3-yl)acetic acid (CID 120549018) is 2-[[3-(cyclohexanecarbonylamino)benzoyl]amino]-2-(oxan-3-yl)acetic acid.
What is the SMILES notation for 2-[[3-(cyclohexanecarbonylamino)benzoyl]amino]-2-(oxan-3-yl)acetic acid?
The canonical SMILES for 2-[[3-(cyclohexanecarbonylamino)benzoyl]amino]-2-(oxan-3-yl)acetic acid is O=C(NC(C(=O)O)C1CCCOC1)c1cccc(NC(=O)C2CCCCC2)c1.
What is the InChIKey of 2-[[3-(cyclohexanecarbonylamino)benzoyl]amino]-2-(oxan-3-yl)acetic acid?
The InChIKey is OKOWQGUJCHXJIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O5/c24-19(14-6-2-1-3-7-14)22-17-10-4-8-15(12-17)20(25)23-18(21(26)27)16-9-5-11-28-13-16/h4,8,10,12,14,16,18H,1-3,5-7,9,11,13H2,(H,22,24)(H,23,25)(H,26,27).
What are the key properties of 2-[[3-(cyclohexanecarbonylamino)benzoyl]amino]-2-(oxan-3-yl)acetic acid?
2-[[3-(cyclohexanecarbonylamino)benzoyl]amino]-2-(oxan-3-yl)acetic acid has a molecular weight of 388.46 g/mol, XLogP of 2.82, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(cyclohexanecarbonylamino)benzoyl]amino]-2-(oxan-3-yl)acetic acid is sourced from PubChem (CID 120549018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).