4-[1-amino-1-(4-methylphenyl)-2-oxo-2-propan-2-yloxyethyl]cyclohexane-1-carboxylic acid

C19H27NO4 — CID 69130236

IUPAC4-[1-amino-1-(4-methylphenyl)-2-oxo-2-propan-2-yloxyethyl]cyclohexane-1-carboxylic acid
SMILESCc1ccc(C(N)(C(=O)OC(C)C)C2CCC(C(=O)O)CC2)cc1
InChIInChI=1S/C19H27NO4/c1-12(2)24-18(23)19(20,15-8-4-13(3)5-9-15)16-10-6-14(7-11-16)17(21)22/h4-5,8-9,12,14,16H,6-7,10-11,20H2,1-3H3,(H,21,22)
InChIKeyREYYJQNKNCOIPY-UHFFFAOYSA-N
MW333.43 g/mol
LogP2.99
Rot. Bonds5

About 4-[1-amino-1-(4-methylphenyl)-2-oxo-2-propan-2-yloxyethyl]cyclohexane-1-carboxylic acid

4-[1-amino-1-(4-methylphenyl)-2-oxo-2-propan-2-yloxyethyl]cyclohexane-1-carboxylic acid (PubChem CID 69130236) has the molecular formula C19H27NO4 and a molecular weight of 333.43 g/mol. Its IUPAC name is 4-[1-amino-1-(4-methylphenyl)-2-oxo-2-propan-2-yloxyethyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[1-amino-1-(4-methylphenyl)-2-oxo-2-propan-2-yloxyethyl]cyclohexane-1-carboxylic acid
PubChem CID69130236
Molecular FormulaC19H27NO4
Molecular Weight333.43 g/mol
Exact Mass333.19
IUPAC Name4-[1-amino-1-(4-methylphenyl)-2-oxo-2-propan-2-yloxyethyl]cyclohexane-1-carboxylic acid
SMILESCc1ccc(C(N)(C(=O)OC(C)C)C2CCC(C(=O)O)CC2)cc1
InChIInChI=1S/C19H27NO4/c1-12(2)24-18(23)19(20,15-8-4-13(3)5-9-15)16-10-6-14(7-11-16)17(21)22/h4-5,8-9,12,14,16H,6-7,10-11,20H2,1-3H3,(H,21,22)
InChIKeyREYYJQNKNCOIPY-UHFFFAOYSA-N
XLogP2.99
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-2-cyclopropyl-2-(4-methylphenyl)acetic acid
CID 5151318
(4-methylphenyl)sulfonyl (2S)-2-amino-2-cyclopentyl-2-phenylacetate
CID 87239916
3-[[2-amino-2-(4-methylphenyl)acetyl]amino]cyclopentane-1-carboxylic acid
CID 103869698
3-amino-2-cyclopropyl-2-(4-methylphenyl)propanoic acid
CID 106509266
(2S)-2-amino-3-methyl-1,1-bis(4-methylphenyl)butan-1-ol
CID 18640444
4-[2-(4-methylphenoxy)propylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120672729
propan-2-yl 2-methyl-2-(4-methylphenoxy)propanoate
CID 142223299
propan-2-yl 2,3-dihydroxy-3-(4-methoxyphenyl)-2-(4-methylphenyl)propanoate
CID 53383617
propan-2-yl cyclopropanecarboxylate
CID 550170
(2S)-2-(N,4-dimethylanilino)-3-methylbutanoic acid
CID 70572600
ethyl 2-cyclopentyl-2-hydroxy-2-(4-methylphenyl)acetate
CID 68952925
4-[[2-methyl-3-(4-methylphenyl)propanoyl]amino]cyclohexane-1-carboxylic acid
CID 120687281

Frequently Asked Questions

What is the IUPAC name of 4-[1-amino-1-(4-methylphenyl)-2-oxo-2-propan-2-yloxyethyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[1-amino-1-(4-methylphenyl)-2-oxo-2-propan-2-yloxyethyl]cyclohexane-1-carboxylic acid (CID 69130236) is 4-[1-amino-1-(4-methylphenyl)-2-oxo-2-propan-2-yloxyethyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[1-amino-1-(4-methylphenyl)-2-oxo-2-propan-2-yloxyethyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[1-amino-1-(4-methylphenyl)-2-oxo-2-propan-2-yloxyethyl]cyclohexane-1-carboxylic acid is Cc1ccc(C(N)(C(=O)OC(C)C)C2CCC(C(=O)O)CC2)cc1.
What is the InChIKey of 4-[1-amino-1-(4-methylphenyl)-2-oxo-2-propan-2-yloxyethyl]cyclohexane-1-carboxylic acid?
The InChIKey is REYYJQNKNCOIPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO4/c1-12(2)24-18(23)19(20,15-8-4-13(3)5-9-15)16-10-6-14(7-11-16)17(21)22/h4-5,8-9,12,14,16H,6-7,10-11,20H2,1-3H3,(H,21,22).
What are the key properties of 4-[1-amino-1-(4-methylphenyl)-2-oxo-2-propan-2-yloxyethyl]cyclohexane-1-carboxylic acid?
4-[1-amino-1-(4-methylphenyl)-2-oxo-2-propan-2-yloxyethyl]cyclohexane-1-carboxylic acid has a molecular weight of 333.43 g/mol, XLogP of 2.99, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-amino-1-(4-methylphenyl)-2-oxo-2-propan-2-yloxyethyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 69130236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).