2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-4-nitrobenzoic acid

C12H16N2O5S — CID 106161932

IUPAC2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-4-nitrobenzoic acid
SMILESCSC(CO)C(C)Nc1cc([N+](=O)[O-])ccc1C(=O)O
InChIInChI=1S/C12H16N2O5S/c1-7(11(6-15)20-2)13-10-5-8(14(18)19)3-4-9(10)12(16)17/h3-5,7,11,13,15H,6H2,1-2H3,(H,16,17)
InChIKeyZYUDSZPUVBVSNL-UHFFFAOYSA-N
MW300.34 g/mol
LogP1.82
Rot. Bonds7

About 2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-4-nitrobenzoic acid

2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-4-nitrobenzoic acid (PubChem CID 106161932) has the molecular formula C12H16N2O5S and a molecular weight of 300.34 g/mol. Its IUPAC name is 2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-4-nitrobenzoic acid.

Molecular Properties

Compound Name2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-4-nitrobenzoic acid
PubChem CID106161932
Molecular FormulaC12H16N2O5S
Molecular Weight300.34 g/mol
Exact Mass300.08
IUPAC Name2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-4-nitrobenzoic acid
SMILESCSC(CO)C(C)Nc1cc([N+](=O)[O-])ccc1C(=O)O
InChIInChI=1S/C12H16N2O5S/c1-7(11(6-15)20-2)13-10-5-8(14(18)19)3-4-9(10)12(16)17/h3-5,7,11,13,15H,6H2,1-2H3,(H,16,17)
InChIKeyZYUDSZPUVBVSNL-UHFFFAOYSA-N
XLogP1.82
TPSA112.70 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 51.82
H-Bond Donors ≤ 53
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-(2-iodo-4-nitroanilino)-2-methylsulfanylbutan-1-ol
CID 106158863
2-(1-aminoethylamino)-4-nitrobenzoic acid
CID 18422645
2,3-difluoro-4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]benzoic acid
CID 106162159
2-(but-3-yn-2-ylamino)-4-nitrobenzoic acid
CID 114417559
2-fluoro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-5-nitrobenzamide
CID 106156047
4-nitro-2-(2,3,3-trimethylbutylamino)benzoic acid
CID 83144511
4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-2-methylbenzoic acid
CID 114152085
2-(3-hydroxy-2-methylpropyl)sulfanyl-4-nitrobenzoic acid
CID 66104410
2-(2-methylbutanoylamino)-4-nitrobenzoic acid
CID 55177104
2-(3-hydroxybutylamino)-4-nitrobenzoic acid
CID 64912934
4-amino-2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-N-methylbenzamide
CID 106155092
3-(5-methoxy-2-nitroanilino)-2-methylsulfanylbutan-1-ol
CID 103820027

Frequently Asked Questions

What is the IUPAC name of 2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-4-nitrobenzoic acid?
The IUPAC name of 2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-4-nitrobenzoic acid (CID 106161932) is 2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-4-nitrobenzoic acid.
What is the SMILES notation for 2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-4-nitrobenzoic acid?
The canonical SMILES for 2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-4-nitrobenzoic acid is CSC(CO)C(C)Nc1cc([N+](=O)[O-])ccc1C(=O)O.
What is the InChIKey of 2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-4-nitrobenzoic acid?
The InChIKey is ZYUDSZPUVBVSNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O5S/c1-7(11(6-15)20-2)13-10-5-8(14(18)19)3-4-9(10)12(16)17/h3-5,7,11,13,15H,6H2,1-2H3,(H,16,17).
What are the key properties of 2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-4-nitrobenzoic acid?
2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-4-nitrobenzoic acid has a molecular weight of 300.34 g/mol, XLogP of 1.82, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-4-nitrobenzoic acid is sourced from PubChem (CID 106161932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).