2-[[2-(4-aminophenyl)-2-methylpropanoyl]amino]-4-methoxybutanoic acid

C15H22N2O4 — CID 80555164

IUPAC2-[[2-(4-aminophenyl)-2-methylpropanoyl]amino]-4-methoxybutanoic acid
SMILESCOCCC(NC(=O)C(C)(C)c1ccc(N)cc1)C(=O)O
InChIInChI=1S/C15H22N2O4/c1-15(2,10-4-6-11(16)7-5-10)14(20)17-12(13(18)19)8-9-21-3/h4-7,12H,8-9,16H2,1-3H3,(H,17,20)(H,18,19)
InChIKeyCGSHGGRSKUSEDF-UHFFFAOYSA-N
MW294.35 g/mol
LogP1.15
Rot. Bonds7

About 2-[[2-(4-aminophenyl)-2-methylpropanoyl]amino]-4-methoxybutanoic acid

2-[[2-(4-aminophenyl)-2-methylpropanoyl]amino]-4-methoxybutanoic acid (PubChem CID 80555164) has the molecular formula C15H22N2O4 and a molecular weight of 294.35 g/mol. Its IUPAC name is 2-[[2-(4-aminophenyl)-2-methylpropanoyl]amino]-4-methoxybutanoic acid.

Molecular Properties

Compound Name2-[[2-(4-aminophenyl)-2-methylpropanoyl]amino]-4-methoxybutanoic acid
PubChem CID80555164
Molecular FormulaC15H22N2O4
Molecular Weight294.35 g/mol
Exact Mass294.16
IUPAC Name2-[[2-(4-aminophenyl)-2-methylpropanoyl]amino]-4-methoxybutanoic acid
SMILESCOCCC(NC(=O)C(C)(C)c1ccc(N)cc1)C(=O)O
InChIInChI=1S/C15H22N2O4/c1-15(2,10-4-6-11(16)7-5-10)14(20)17-12(13(18)19)8-9-21-3/h4-7,12H,8-9,16H2,1-3H3,(H,17,20)(H,18,19)
InChIKeyCGSHGGRSKUSEDF-UHFFFAOYSA-N
XLogP1.15
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 51.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[[2-(4-aminophenyl)-2-methylpropanoyl]amino]-3-hydroxypropanoic acid
CID 80751613
(2S)-2-[[2-(4-aminophenyl)-2-methylpropanoyl]amino]-4-methylpentanoic acid
CID 80555300
2-[(4-tert-butylbenzoyl)amino]-4-methoxybutanoic acid
CID 62478568
3-methoxy-2-[(2-methyl-2-phenylpropanoyl)amino]propanoic acid
CID 81076781
2-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]-4-methoxybutanoic acid
CID 115343969
(2S)-2-[[2-(4-aminophenyl)-2-methylpropanoyl]amino]-3,3-dimethylbutanoic acid
CID 80555297
2-[(3-amino-2,2,3-trimethylbutanoyl)amino]-4-methoxybutanoic acid
CID 65267314
2-(4-aminophenyl)-N-(4-hydroxybutan-2-yl)-2-methylpropanamide
CID 83176249
2-(4-aminophenyl)-N-(1,3-dihydroxypropan-2-yl)-2-methylpropanamide
CID 80556063
2-(4-aminophenyl)-N-(3,3-dimethylbutan-2-yl)-2-methylpropanamide
CID 104828198
2-(4-aminophenyl)-N-(2-hydroxy-3-methoxypropyl)-2-methylpropanamide
CID 80556294
2-(4-aminophenyl)-N-hexan-3-yl-2-methylpropanamide
CID 80556865

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-aminophenyl)-2-methylpropanoyl]amino]-4-methoxybutanoic acid?
The IUPAC name of 2-[[2-(4-aminophenyl)-2-methylpropanoyl]amino]-4-methoxybutanoic acid (CID 80555164) is 2-[[2-(4-aminophenyl)-2-methylpropanoyl]amino]-4-methoxybutanoic acid.
What is the SMILES notation for 2-[[2-(4-aminophenyl)-2-methylpropanoyl]amino]-4-methoxybutanoic acid?
The canonical SMILES for 2-[[2-(4-aminophenyl)-2-methylpropanoyl]amino]-4-methoxybutanoic acid is COCCC(NC(=O)C(C)(C)c1ccc(N)cc1)C(=O)O.
What is the InChIKey of 2-[[2-(4-aminophenyl)-2-methylpropanoyl]amino]-4-methoxybutanoic acid?
The InChIKey is CGSHGGRSKUSEDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4/c1-15(2,10-4-6-11(16)7-5-10)14(20)17-12(13(18)19)8-9-21-3/h4-7,12H,8-9,16H2,1-3H3,(H,17,20)(H,18,19).
What are the key properties of 2-[[2-(4-aminophenyl)-2-methylpropanoyl]amino]-4-methoxybutanoic acid?
2-[[2-(4-aminophenyl)-2-methylpropanoyl]amino]-4-methoxybutanoic acid has a molecular weight of 294.35 g/mol, XLogP of 1.15, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-aminophenyl)-2-methylpropanoyl]amino]-4-methoxybutanoic acid is sourced from PubChem (CID 80555164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).