(2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropane-1-sulfonic acid

C9H17NO7S — CID 12872547

IUPAC(2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropane-1-sulfonic acid
SMILESCOC(=O)[C@H](CS(=O)(=O)O)NC(=O)OC(C)(C)C
InChIInChI=1S/C9H17NO7S/c1-9(2,3)17-8(12)10-6(7(11)16-4)5-18(13,14)15/h6H,5H2,1-4H3,(H,10,12)(H,13,14,15)/t6-/m0/s1
InChIKeyFQOTWMHXDJAMGP-LURJTMIESA-N
MW283.30 g/mol
LogP-0.06
Rot. Bonds4

About (2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropane-1-sulfonic acid

(2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropane-1-sulfonic acid (PubChem CID 12872547) has the molecular formula C9H17NO7S and a molecular weight of 283.30 g/mol. Its IUPAC name is (2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropane-1-sulfonic acid.

Molecular Properties

Compound Name(2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropane-1-sulfonic acid
PubChem CID12872547
Molecular FormulaC9H17NO7S
Molecular Weight283.30 g/mol
Exact Mass283.07
IUPAC Name(2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropane-1-sulfonic acid
SMILESCOC(=O)[C@H](CS(=O)(=O)O)NC(=O)OC(C)(C)C
InChIInChI=1S/C9H17NO7S/c1-9(2,3)17-8(12)10-6(7(11)16-4)5-18(13,14)15/h6H,5H2,1-4H3,(H,10,12)(H,13,14,15)/t6-/m0/s1
InChIKeyFQOTWMHXDJAMGP-LURJTMIESA-N
XLogP-0.06
TPSA119.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.30
LogP ≤ 5-0.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoate
CID 10977409
methyl (2R)-3-[[(2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]ditellanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 10556298
trimethyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propane-1,1,3-tricarboxylate
CID 10806529
dimethyl (E)-2,7-bis[(2-methylpropan-2-yl)oxycarbonylamino]oct-4-enedioate
CID 10717511
methyl (2R)-3-dimethoxyphosphoryl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 10267444
methyl (2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 129247710
methyl 4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate
CID 59676163
methyl 4-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 14394149
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenoxy)-3-oxopropane-1-sulfonic acid
CID 12508776
1-O-tert-butyl 1-O,3-O-dimethyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propane-1,1,3-tricarboxylate
CID 11440260
dimethyl 2,2-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 20792103
methyl (2S,4S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate
CID 58519403

Frequently Asked Questions

What is the IUPAC name of (2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropane-1-sulfonic acid?
The IUPAC name of (2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropane-1-sulfonic acid (CID 12872547) is (2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropane-1-sulfonic acid.
What is the SMILES notation for (2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropane-1-sulfonic acid?
The canonical SMILES for (2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropane-1-sulfonic acid is COC(=O)[C@H](CS(=O)(=O)O)NC(=O)OC(C)(C)C.
What is the InChIKey of (2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropane-1-sulfonic acid?
The InChIKey is FQOTWMHXDJAMGP-LURJTMIESA-N. The full InChI is InChI=1S/C9H17NO7S/c1-9(2,3)17-8(12)10-6(7(11)16-4)5-18(13,14)15/h6H,5H2,1-4H3,(H,10,12)(H,13,14,15)/t6-/m0/s1.
What are the key properties of (2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropane-1-sulfonic acid?
(2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropane-1-sulfonic acid has a molecular weight of 283.30 g/mol, XLogP of -0.06, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropane-1-sulfonic acid is sourced from PubChem (CID 12872547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).