4-[[[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]amino]methyl]benzoic acid

C12H16N2O5 — CID 87783224

IUPAC4-[[[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]amino]methyl]benzoic acid
SMILESC[C@@H](O)[C@H](NCc1ccc(C(=O)O)cc1)C(=O)NO
InChIInChI=1S/C12H16N2O5/c1-7(15)10(11(16)14-19)13-6-8-2-4-9(5-3-8)12(17)18/h2-5,7,10,13,15,19H,6H2,1H3,(H,14,16)(H,17,18)/t7-,10+/m1/s1
InChIKeyZMQBSNMSWRZFRT-XCBNKYQSSA-N
MW268.27 g/mol
LogP-0.27
Rot. Bonds6

About 4-[[[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]amino]methyl]benzoic acid

4-[[[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]amino]methyl]benzoic acid (PubChem CID 87783224) has the molecular formula C12H16N2O5 and a molecular weight of 268.27 g/mol. Its IUPAC name is 4-[[[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]amino]methyl]benzoic acid
PubChem CID87783224
Molecular FormulaC12H16N2O5
Molecular Weight268.27 g/mol
Exact Mass268.11
IUPAC Name4-[[[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]amino]methyl]benzoic acid
SMILESC[C@@H](O)[C@H](NCc1ccc(C(=O)O)cc1)C(=O)NO
InChIInChI=1S/C12H16N2O5/c1-7(15)10(11(16)14-19)13-6-8-2-4-9(5-3-8)12(17)18/h2-5,7,10,13,15,19H,6H2,1H3,(H,14,16)(H,17,18)/t7-,10+/m1/s1
InChIKeyZMQBSNMSWRZFRT-XCBNKYQSSA-N
XLogP-0.27
TPSA118.89 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 5-0.27
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S,3R)-N,3-dihydroxy-2-[[4-(2-phenylethynyl)phenyl]methylamino]butanamide
CID 59697419
4-[[(1-amino-3-methyl-1-oxobutan-2-yl)amino]methyl]benzoic acid
CID 106344350
4-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]benzoic acid
CID 124594633
4-[(pentan-3-ylamino)methyl]benzoic acid
CID 62216407
N-[3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-[4-[[[(1S)-1-phenylethyl]amino]methyl]phenyl]ethynyl]benzamide
CID 90870980
2-[(4-fluorophenyl)methylamino]-3-hydroxybutanoic acid
CID 82364357
4-[[[(1S)-1-(4-bromophenyl)ethyl]amino]methyl]benzoic acid
CID 81354918
4-[[[(1R)-1-(4-bromophenyl)ethyl]amino]methyl]benzoic acid
CID 81353874
4-[4-(ethylaminomethyl)phenyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide
CID 87199911
(2S,3R)-N,3-dihydroxy-2-[(4-phenylphenyl)methylamino]butanamide;hydroxylamine;methane;methyl (2S,3R)-3-hydroxy-2-[(4-phenylphenyl)methylamino]butanoate;4-phenylbenzaldehyde;hydrochloride
CID 158451181
4-[[(4-methoxy-4-oxobutan-2-yl)amino]methyl]benzoic acid
CID 114283698
N-[(3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-(4-methylphenyl)ethyl]benzamide
CID 59417442

Frequently Asked Questions

What is the IUPAC name of 4-[[[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]amino]methyl]benzoic acid (CID 87783224) is 4-[[[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]amino]methyl]benzoic acid is C[C@@H](O)[C@H](NCc1ccc(C(=O)O)cc1)C(=O)NO.
What is the InChIKey of 4-[[[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]amino]methyl]benzoic acid?
The InChIKey is ZMQBSNMSWRZFRT-XCBNKYQSSA-N. The full InChI is InChI=1S/C12H16N2O5/c1-7(15)10(11(16)14-19)13-6-8-2-4-9(5-3-8)12(17)18/h2-5,7,10,13,15,19H,6H2,1H3,(H,14,16)(H,17,18)/t7-,10+/m1/s1.
What are the key properties of 4-[[[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]amino]methyl]benzoic acid?
4-[[[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]amino]methyl]benzoic acid has a molecular weight of 268.27 g/mol, XLogP of -0.27, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]amino]methyl]benzoic acid is sourced from PubChem (CID 87783224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).