4-(3-amino-2-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid

C15H21NO5 — CID 174827067

IUPAC4-(3-amino-2-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid
SMILESCC(C)(C)OC(=O)C(CCc1cccc(N)c1O)C(=O)O
InChIInChI=1S/C15H21NO5/c1-15(2,3)21-14(20)10(13(18)19)8-7-9-5-4-6-11(16)12(9)17/h4-6,10,17H,7-8,16H2,1-3H3,(H,18,19)
InChIKeyCWQOSNWRNFTCHQ-UHFFFAOYSA-N
MW295.33 g/mol
LogP1.95
Rot. Bonds5

About 4-(3-amino-2-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid

4-(3-amino-2-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid (PubChem CID 174827067) has the molecular formula C15H21NO5 and a molecular weight of 295.33 g/mol. Its IUPAC name is 4-(3-amino-2-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid.

Molecular Properties

Compound Name4-(3-amino-2-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid
PubChem CID174827067
Molecular FormulaC15H21NO5
Molecular Weight295.33 g/mol
Exact Mass295.14
IUPAC Name4-(3-amino-2-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid
SMILESCC(C)(C)OC(=O)C(CCc1cccc(N)c1O)C(=O)O
InChIInChI=1S/C15H21NO5/c1-15(2,3)21-14(20)10(13(18)19)8-7-9-5-4-6-11(16)12(9)17/h4-6,10,17H,7-8,16H2,1-3H3,(H,18,19)
InChIKeyCWQOSNWRNFTCHQ-UHFFFAOYSA-N
XLogP1.95
TPSA109.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.33
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(3-amino-2-hydroxyphenyl)methyl]-N-methylcarbamate
CID 169243691
(2R)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylpentanoic acid
CID 56923716
(2S)-2-(furan-2-ylmethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 91666114
(2S)-4-(4-chloro-3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid
CID 174579780
3-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(2-phenylethyl)butanoic acid
CID 155669884
tert-butyl 2-amino-6-(hydroxymethyl)benzoate
CID 133061882
(2R,3R)-3-amino-4-(2-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid
CID 95475905
(2R,3R)-3-amino-4-(2-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid
CID 95383619
tert-butyl N-[(3-amino-2-methoxyphenyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 22981263
(2R,3S)-3-amino-4-(2-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid
CID 95383620
3-amino-4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid
CID 174431807
2-[(2-methylpropan-2-yl)oxycarbonyl]icosanoic acid
CID 177254544

Frequently Asked Questions

What is the IUPAC name of 4-(3-amino-2-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid?
The IUPAC name of 4-(3-amino-2-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid (CID 174827067) is 4-(3-amino-2-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid.
What is the SMILES notation for 4-(3-amino-2-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid?
The canonical SMILES for 4-(3-amino-2-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid is CC(C)(C)OC(=O)C(CCc1cccc(N)c1O)C(=O)O.
What is the InChIKey of 4-(3-amino-2-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid?
The InChIKey is CWQOSNWRNFTCHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO5/c1-15(2,3)21-14(20)10(13(18)19)8-7-9-5-4-6-11(16)12(9)17/h4-6,10,17H,7-8,16H2,1-3H3,(H,18,19).
What are the key properties of 4-(3-amino-2-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid?
4-(3-amino-2-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid has a molecular weight of 295.33 g/mol, XLogP of 1.95, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-amino-2-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid is sourced from PubChem (CID 174827067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).