sodium [[(2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]oxymethanesulfonate

C10H19N2NaO8S — CID 140666148

IUPACsodium [[(2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]oxymethanesulfonate
SMILESC[C@@H](O)[C@H](NC(=O)OC(C)(C)C)C(=O)NOCS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C10H20N2O8S.Na/c1-6(13)7(11-9(15)20-10(2,3)4)8(14)12-19-5-21(16,17)18;/h6-7,13H,5H2,1-4H3,(H,11,15)(H,12,14)(H,16,17,18);/q;+1/p-1/t6-,7+;/m1./s1
InChIKeyJIGSLVQGLCBEKU-HHQFNNIRSA-M
MW350.33 g/mol
LogP-4.18
Rot. Bonds6

About sodium [[(2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]oxymethanesulfonate

sodium [[(2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]oxymethanesulfonate (PubChem CID 140666148) has the molecular formula C10H19N2NaO8S and a molecular weight of 350.33 g/mol. Its IUPAC name is sodium [[(2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]oxymethanesulfonate.

Molecular Properties

Compound Namesodium [[(2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]oxymethanesulfonate
PubChem CID140666148
Molecular FormulaC10H19N2NaO8S
Molecular Weight350.33 g/mol
Exact Mass350.08
IUPAC Namesodium [[(2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]oxymethanesulfonate
SMILESC[C@@H](O)[C@H](NC(=O)OC(C)(C)C)C(=O)NOCS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C10H20N2O8S.Na/c1-6(13)7(11-9(15)20-10(2,3)4)8(14)12-19-5-21(16,17)18;/h6-7,13H,5H2,1-4H3,(H,11,15)(H,12,14)(H,16,17,18);/q;+1/p-1/t6-,7+;/m1./s1
InChIKeyJIGSLVQGLCBEKU-HHQFNNIRSA-M
XLogP-4.18
TPSA154.09 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.33
LogP ≤ 5-4.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze sodium [[(2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]oxymethanesulfonate with MolForge

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Related Compounds

cesium 3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 87920058
tert-butyl N-[(3S,4R)-1-amino-4-hydroxy-1,2-dioxopentan-3-yl]carbamate
CID 130405478
tert-butyl (2S)-2-[[(2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-methylbutanoate
CID 146161325
CID 58695064
CID 58695064
methyl 2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoate
CID 5191446
tert-butyl (2S)-2-[[(2R,3R)-2-[[(2S)-2-aminopropanoyl]amino]-3-hydroxybutanoyl]amino]propanoate
CID 10403530
ethyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
CID 10913206
dimethyl (2S,3R)-2,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 10474650
tert-butyl N-(1-hydrazinyl-3-methyl-1-oxopentan-2-yl)carbamate
CID 50945788
tert-butyl N-[1-(ethylamino)-3-methyl-1-oxobutan-2-yl]carbamate;ethane
CID 143423917
tert-butyl N-[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 7410696
tert-butyl N-[3-methyl-1-(2-methylsulfonylethylamino)-1-oxopentan-2-yl]carbamate
CID 110612488

Frequently Asked Questions

What is the IUPAC name of sodium [[(2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]oxymethanesulfonate?
The IUPAC name of sodium [[(2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]oxymethanesulfonate (CID 140666148) is sodium [[(2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]oxymethanesulfonate.
What is the SMILES notation for sodium [[(2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]oxymethanesulfonate?
The canonical SMILES for sodium [[(2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]oxymethanesulfonate is C[C@@H](O)[C@H](NC(=O)OC(C)(C)C)C(=O)NOCS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium [[(2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]oxymethanesulfonate?
The InChIKey is JIGSLVQGLCBEKU-HHQFNNIRSA-M. The full InChI is InChI=1S/C10H20N2O8S.Na/c1-6(13)7(11-9(15)20-10(2,3)4)8(14)12-19-5-21(16,17)18;/h6-7,13H,5H2,1-4H3,(H,11,15)(H,12,14)(H,16,17,18);/q;+1/p-1/t6-,7+;/m1./s1.
What are the key properties of sodium [[(2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]oxymethanesulfonate?
sodium [[(2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]oxymethanesulfonate has a molecular weight of 350.33 g/mol, XLogP of -4.18, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium [[(2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]oxymethanesulfonate is sourced from PubChem (CID 140666148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).