(2R,3R)-4-(methoxyamino)-2-methyl-4-oxo-3-(phenylmethoxycarbonylamino)butane-1-sulfonic acid

C14H20N2O7S — CID 118915477

IUPAC(2R,3R)-4-(methoxyamino)-2-methyl-4-oxo-3-(phenylmethoxycarbonylamino)butane-1-sulfonic acid
SMILESCONC(=O)[C@H](NC(=O)OCc1ccccc1)[C@@H](C)CS(=O)(=O)O
InChIInChI=1S/C14H20N2O7S/c1-10(9-24(19,20)21)12(13(17)16-22-2)15-14(18)23-8-11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3,(H,15,18)(H,16,17)(H,19,20,21)/t10-,12+/m0/s1
InChIKeyCZUCTZOVSFJRNG-CMPLNLGQSA-N
MW360.39 g/mol
LogP0.48
Rot. Bonds8

About (2R,3R)-4-(methoxyamino)-2-methyl-4-oxo-3-(phenylmethoxycarbonylamino)butane-1-sulfonic acid

(2R,3R)-4-(methoxyamino)-2-methyl-4-oxo-3-(phenylmethoxycarbonylamino)butane-1-sulfonic acid (PubChem CID 118915477) has the molecular formula C14H20N2O7S and a molecular weight of 360.39 g/mol. Its IUPAC name is (2R,3R)-4-(methoxyamino)-2-methyl-4-oxo-3-(phenylmethoxycarbonylamino)butane-1-sulfonic acid.

Molecular Properties

Compound Name(2R,3R)-4-(methoxyamino)-2-methyl-4-oxo-3-(phenylmethoxycarbonylamino)butane-1-sulfonic acid
PubChem CID118915477
Molecular FormulaC14H20N2O7S
Molecular Weight360.39 g/mol
Exact Mass360.10
IUPAC Name(2R,3R)-4-(methoxyamino)-2-methyl-4-oxo-3-(phenylmethoxycarbonylamino)butane-1-sulfonic acid
SMILESCONC(=O)[C@H](NC(=O)OCc1ccccc1)[C@@H](C)CS(=O)(=O)O
InChIInChI=1S/C14H20N2O7S/c1-10(9-24(19,20)21)12(13(17)16-22-2)15-14(18)23-8-11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3,(H,15,18)(H,16,17)(H,19,20,21)/t10-,12+/m0/s1
InChIKeyCZUCTZOVSFJRNG-CMPLNLGQSA-N
XLogP0.48
TPSA131.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.39
LogP ≤ 50.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[3-methyl-1-[12-[[3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]dodecylamino]-1-oxopentan-2-yl]carbamate;benzyl N-[3-methyl-1-[7-[[3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]heptylamino]-1-oxopentan-2-yl]carbamate
CID 122444345
methyl 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 12675847
(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propane-1-sulfonic acid
CID 98005835
methyl 4-hydroxy-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 77177528
benzyl N-[(2S)-1-(methoxymethylamino)-3-methyl-1-oxobutan-2-yl]carbamate
CID 67325886
methyl (2S,3R)-3-[hydroxy(methoxy)phosphoryl]oxy-2-(phenylmethoxycarbonylamino)butanoate
CID 162415252
benzyl N-[(2S)-3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]carbamate
CID 70701209
methyl 2-dimethoxyphosphoryl-2-(phenylmethoxycarbonylamino)acetate
CID 2734718
benzyl N-[(2S)-3-methyl-1-[8-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]octylamino]-1-oxobutan-2-yl]carbamate
CID 71491089
benzyl N-[(2S)-3-methyl-1-[7-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]heptylamino]-1-oxobutan-2-yl]carbamate
CID 71491088
ethyl (2S)-2-[[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoate
CID 15384115
methyl (2S)-2-[[(2R,3R)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoate
CID 92840647

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-4-(methoxyamino)-2-methyl-4-oxo-3-(phenylmethoxycarbonylamino)butane-1-sulfonic acid?
The IUPAC name of (2R,3R)-4-(methoxyamino)-2-methyl-4-oxo-3-(phenylmethoxycarbonylamino)butane-1-sulfonic acid (CID 118915477) is (2R,3R)-4-(methoxyamino)-2-methyl-4-oxo-3-(phenylmethoxycarbonylamino)butane-1-sulfonic acid.
What is the SMILES notation for (2R,3R)-4-(methoxyamino)-2-methyl-4-oxo-3-(phenylmethoxycarbonylamino)butane-1-sulfonic acid?
The canonical SMILES for (2R,3R)-4-(methoxyamino)-2-methyl-4-oxo-3-(phenylmethoxycarbonylamino)butane-1-sulfonic acid is CONC(=O)[C@H](NC(=O)OCc1ccccc1)[C@@H](C)CS(=O)(=O)O.
What is the InChIKey of (2R,3R)-4-(methoxyamino)-2-methyl-4-oxo-3-(phenylmethoxycarbonylamino)butane-1-sulfonic acid?
The InChIKey is CZUCTZOVSFJRNG-CMPLNLGQSA-N. The full InChI is InChI=1S/C14H20N2O7S/c1-10(9-24(19,20)21)12(13(17)16-22-2)15-14(18)23-8-11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3,(H,15,18)(H,16,17)(H,19,20,21)/t10-,12+/m0/s1.
What are the key properties of (2R,3R)-4-(methoxyamino)-2-methyl-4-oxo-3-(phenylmethoxycarbonylamino)butane-1-sulfonic acid?
(2R,3R)-4-(methoxyamino)-2-methyl-4-oxo-3-(phenylmethoxycarbonylamino)butane-1-sulfonic acid has a molecular weight of 360.39 g/mol, XLogP of 0.48, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-4-(methoxyamino)-2-methyl-4-oxo-3-(phenylmethoxycarbonylamino)butane-1-sulfonic acid is sourced from PubChem (CID 118915477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).