4-hydroxy-3-(2-hydroxyethylamino)-4-(4-methyl-3-nitrophenyl)butanoic acid

C13H18N2O6 — CID 82349514

IUPAC4-hydroxy-3-(2-hydroxyethylamino)-4-(4-methyl-3-nitrophenyl)butanoic acid
SMILESCc1ccc(C(O)C(CC(=O)O)NCCO)cc1[N+](=O)[O-]
InChIInChI=1S/C13H18N2O6/c1-8-2-3-9(6-11(8)15(20)21)13(19)10(7-12(17)18)14-4-5-16/h2-3,6,10,13-14,16,19H,4-5,7H2,1H3,(H,17,18)
InChIKeyWVDKYHHWJWVCDJ-UHFFFAOYSA-N
MW298.30 g/mol
LogP0.36
Rot. Bonds8

About 4-hydroxy-3-(2-hydroxyethylamino)-4-(4-methyl-3-nitrophenyl)butanoic acid

4-hydroxy-3-(2-hydroxyethylamino)-4-(4-methyl-3-nitrophenyl)butanoic acid (PubChem CID 82349514) has the molecular formula C13H18N2O6 and a molecular weight of 298.30 g/mol. Its IUPAC name is 4-hydroxy-3-(2-hydroxyethylamino)-4-(4-methyl-3-nitrophenyl)butanoic acid.

Molecular Properties

Compound Name4-hydroxy-3-(2-hydroxyethylamino)-4-(4-methyl-3-nitrophenyl)butanoic acid
PubChem CID82349514
Molecular FormulaC13H18N2O6
Molecular Weight298.30 g/mol
Exact Mass298.12
IUPAC Name4-hydroxy-3-(2-hydroxyethylamino)-4-(4-methyl-3-nitrophenyl)butanoic acid
SMILESCc1ccc(C(O)C(CC(=O)O)NCCO)cc1[N+](=O)[O-]
InChIInChI=1S/C13H18N2O6/c1-8-2-3-9(6-11(8)15(20)21)13(19)10(7-12(17)18)14-4-5-16/h2-3,6,10,13-14,16,19H,4-5,7H2,1H3,(H,17,18)
InChIKeyWVDKYHHWJWVCDJ-UHFFFAOYSA-N
XLogP0.36
TPSA132.93 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.30
LogP ≤ 50.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(butylamino)-4-(3,4-dimethylphenyl)-4-hydroxybutanoic acid
CID 82347592
4-hydroxy-3-(2-hydroxyethylamino)-4-phenylbutanoic acid
CID 82347220
3-hydroxy-2-methyl-3-(4-methyl-3-nitrophenyl)propanoic acid
CID 91648737
3,4-dihydroxy-4-(4-methyl-3-nitrophenyl)butanamide
CID 171899653
4-hydroxy-4-(4-methoxy-3-nitrophenyl)-3-(methylamino)butanoic acid
CID 82348827
(2R)-2-hydroxy-2-(4-methyl-3-nitrophenyl)acetic acid
CID 131420861
1-(4-methyl-3-nitrophenyl)-3-sulfanylpropane-1,2-diol
CID 170820355
methyl (3R)-3-amino-3-(4-methyl-3-nitrophenyl)propanoate;hydrochloride
CID 171248677
1-(3-hydroxypropyl)-3-[(1S)-1-(4-methyl-3-nitrophenyl)ethyl]urea
CID 97006427
4-hydroxy-4-(4-methylphenyl)-3-(propylamino)butanoic acid
CID 82347436
2-[1-(4-methyl-3-nitrophenyl)ethylamino]acetamide
CID 43200358
methyl 4-hydroxy-4-(4-methyl-3-nitrophenyl)butanoate
CID 82347174

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-(2-hydroxyethylamino)-4-(4-methyl-3-nitrophenyl)butanoic acid?
The IUPAC name of 4-hydroxy-3-(2-hydroxyethylamino)-4-(4-methyl-3-nitrophenyl)butanoic acid (CID 82349514) is 4-hydroxy-3-(2-hydroxyethylamino)-4-(4-methyl-3-nitrophenyl)butanoic acid.
What is the SMILES notation for 4-hydroxy-3-(2-hydroxyethylamino)-4-(4-methyl-3-nitrophenyl)butanoic acid?
The canonical SMILES for 4-hydroxy-3-(2-hydroxyethylamino)-4-(4-methyl-3-nitrophenyl)butanoic acid is Cc1ccc(C(O)C(CC(=O)O)NCCO)cc1[N+](=O)[O-].
What is the InChIKey of 4-hydroxy-3-(2-hydroxyethylamino)-4-(4-methyl-3-nitrophenyl)butanoic acid?
The InChIKey is WVDKYHHWJWVCDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O6/c1-8-2-3-9(6-11(8)15(20)21)13(19)10(7-12(17)18)14-4-5-16/h2-3,6,10,13-14,16,19H,4-5,7H2,1H3,(H,17,18).
What are the key properties of 4-hydroxy-3-(2-hydroxyethylamino)-4-(4-methyl-3-nitrophenyl)butanoic acid?
4-hydroxy-3-(2-hydroxyethylamino)-4-(4-methyl-3-nitrophenyl)butanoic acid has a molecular weight of 298.30 g/mol, XLogP of 0.36, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-(2-hydroxyethylamino)-4-(4-methyl-3-nitrophenyl)butanoic acid is sourced from PubChem (CID 82349514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).