2-[carboxy-[[(1S)-1-carboxy-4-methylsulfanylbutyl]carbamoyloxy]methyl]-N-hydroxybenzeneamine oxide

C15H20N2O8S — CID 10110818

IUPAC2-[carboxy-[[(1S)-1-carboxy-4-methylsulfanylbutyl]carbamoyloxy]methyl]-N-hydroxybenzeneamine oxide
SMILESCSCCC[C@H](NC(=O)OC(C(=O)O)c1ccccc1[NH+]([O-])O)C(=O)O
InChIInChI=1S/C15H20N2O8S/c1-26-8-4-6-10(13(18)19)16-15(22)25-12(14(20)21)9-5-2-3-7-11(9)17(23)24/h2-3,5,7,10,12,17,23H,4,6,8H2,1H3,(H,16,22)(H,18,19)(H,20,21)/t10-,12?/m0/s1
InChIKeyPULOKIPVGNOFGN-NUHJPDEHSA-N
MW388.40 g/mol
LogP0.54
Rot. Bonds10

About 2-[carboxy-[[(1S)-1-carboxy-4-methylsulfanylbutyl]carbamoyloxy]methyl]-N-hydroxybenzeneamine oxide

2-[carboxy-[[(1S)-1-carboxy-4-methylsulfanylbutyl]carbamoyloxy]methyl]-N-hydroxybenzeneamine oxide (PubChem CID 10110818) has the molecular formula C15H20N2O8S and a molecular weight of 388.40 g/mol. Its IUPAC name is 2-[carboxy-[[(1S)-1-carboxy-4-methylsulfanylbutyl]carbamoyloxy]methyl]-N-hydroxybenzeneamine oxide.

Molecular Properties

Compound Name2-[carboxy-[[(1S)-1-carboxy-4-methylsulfanylbutyl]carbamoyloxy]methyl]-N-hydroxybenzeneamine oxide
PubChem CID10110818
Molecular FormulaC15H20N2O8S
Molecular Weight388.40 g/mol
Exact Mass388.09
IUPAC Name2-[carboxy-[[(1S)-1-carboxy-4-methylsulfanylbutyl]carbamoyloxy]methyl]-N-hydroxybenzeneamine oxide
SMILESCSCCC[C@H](NC(=O)OC(C(=O)O)c1ccccc1[NH+]([O-])O)C(=O)O
InChIInChI=1S/C15H20N2O8S/c1-26-8-4-6-10(13(18)19)16-15(22)25-12(14(20)21)9-5-2-3-7-11(9)17(23)24/h2-3,5,7,10,12,17,23H,4,6,8H2,1H3,(H,16,22)(H,18,19)(H,20,21)/t10-,12?/m0/s1
InChIKeyPULOKIPVGNOFGN-NUHJPDEHSA-N
XLogP0.54
TPSA160.66 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.40
LogP ≤ 50.54
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[1-[[(1S)-1,3-dicarboxypropyl]carbamoyloxy]-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-N-hydroxybenzeneamine oxide
CID 10274155
2-(benzylamino)-5-methylsulfanylpentanoic acid
CID 103089278
(2R)-4-amino-2-[[carboxy-[2-[hydroxy(oxido)amino]phenyl]methoxy]carbonylamino]-4-oxobutanoic acid
CID 10155251
2-[(2R)-2-acetamido-2-carboxyethyl]sulfanyl-3,4-dichloro-N-hydroxybenzeneamine oxide
CID 163123903
(2S)-6-amino-2-[[1-(2-chlorophenyl)-2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]carbonylamino]hexanoic acid
CID 22795574
4-methylsulfanyl-2-(2-phenoxypropanoylamino)butanoic acid
CID 43091787
(2S)-4-methylsulfanyl-2-[[(2S)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoic acid
CID 26793384
4-methylsulfanyl-2-(3-phenoxypropylcarbamoylamino)butanoic acid
CID 108883076
(2S)-2-[[(2S)-1-methoxy-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoylamino]-4-methylsulfanylbutanoic acid
CID 50913869
(2S)-2-[(4-ethoxyphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 2044140
5-hydroxy-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 14075005
3-methylsulfanyl-2-(2-phenoxypropanoylamino)propanoic acid
CID 110189852

Frequently Asked Questions

What is the IUPAC name of 2-[carboxy-[[(1S)-1-carboxy-4-methylsulfanylbutyl]carbamoyloxy]methyl]-N-hydroxybenzeneamine oxide?
The IUPAC name of 2-[carboxy-[[(1S)-1-carboxy-4-methylsulfanylbutyl]carbamoyloxy]methyl]-N-hydroxybenzeneamine oxide (CID 10110818) is 2-[carboxy-[[(1S)-1-carboxy-4-methylsulfanylbutyl]carbamoyloxy]methyl]-N-hydroxybenzeneamine oxide.
What is the SMILES notation for 2-[carboxy-[[(1S)-1-carboxy-4-methylsulfanylbutyl]carbamoyloxy]methyl]-N-hydroxybenzeneamine oxide?
The canonical SMILES for 2-[carboxy-[[(1S)-1-carboxy-4-methylsulfanylbutyl]carbamoyloxy]methyl]-N-hydroxybenzeneamine oxide is CSCCC[C@H](NC(=O)OC(C(=O)O)c1ccccc1[NH+]([O-])O)C(=O)O.
What is the InChIKey of 2-[carboxy-[[(1S)-1-carboxy-4-methylsulfanylbutyl]carbamoyloxy]methyl]-N-hydroxybenzeneamine oxide?
The InChIKey is PULOKIPVGNOFGN-NUHJPDEHSA-N. The full InChI is InChI=1S/C15H20N2O8S/c1-26-8-4-6-10(13(18)19)16-15(22)25-12(14(20)21)9-5-2-3-7-11(9)17(23)24/h2-3,5,7,10,12,17,23H,4,6,8H2,1H3,(H,16,22)(H,18,19)(H,20,21)/t10-,12?/m0/s1.
What are the key properties of 2-[carboxy-[[(1S)-1-carboxy-4-methylsulfanylbutyl]carbamoyloxy]methyl]-N-hydroxybenzeneamine oxide?
2-[carboxy-[[(1S)-1-carboxy-4-methylsulfanylbutyl]carbamoyloxy]methyl]-N-hydroxybenzeneamine oxide has a molecular weight of 388.40 g/mol, XLogP of 0.54, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[carboxy-[[(1S)-1-carboxy-4-methylsulfanylbutyl]carbamoyloxy]methyl]-N-hydroxybenzeneamine oxide is sourced from PubChem (CID 10110818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).