(2R,3R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(sulfinooxyamino)butanoic acid

C9H18N2O7S — CID 175038893

IUPAC(2R,3R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(sulfinooxyamino)butanoic acid
SMILESC[C@@H](NOS(=O)O)[C@@H](NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C9H18N2O7S/c1-5(11-18-19(15)16)6(7(12)13)10-8(14)17-9(2,3)4/h5-6,11H,1-4H3,(H,10,14)(H,12,13)(H,15,16)/t5-,6-/m1/s1
InChIKeyQFISFZLQYYVBBA-PHDIDXHHSA-N
MW298.32 g/mol
LogP0.01
Rot. Bonds6

About (2R,3R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(sulfinooxyamino)butanoic acid

(2R,3R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(sulfinooxyamino)butanoic acid (PubChem CID 175038893) has the molecular formula C9H18N2O7S and a molecular weight of 298.32 g/mol. Its IUPAC name is (2R,3R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(sulfinooxyamino)butanoic acid.

Molecular Properties

Compound Name(2R,3R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(sulfinooxyamino)butanoic acid
PubChem CID175038893
Molecular FormulaC9H18N2O7S
Molecular Weight298.32 g/mol
Exact Mass298.08
IUPAC Name(2R,3R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(sulfinooxyamino)butanoic acid
SMILESC[C@@H](NOS(=O)O)[C@@H](NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C9H18N2O7S/c1-5(11-18-19(15)16)6(7(12)13)10-8(14)17-9(2,3)4/h5-6,11H,1-4H3,(H,10,14)(H,12,13)(H,15,16)/t5-,6-/m1/s1
InChIKeyQFISFZLQYYVBBA-PHDIDXHHSA-N
XLogP0.01
TPSA134.19 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.32
LogP ≤ 50.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(methoxyamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 11322610
4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-propan-2-ylpentanoic acid
CID 154733829
(2R)-3-hydroxy-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 126969835
(3R)-3-hydroxy-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 87925903
(2S)-3,3-diamino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 154966120
(2S,3R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;hydrate
CID 87795968
(2S)-4-methoxy-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 86699111
(2R,3R)-4-hydroxy-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 16743319
(2R)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 87381369
(2S)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 122505376
2-[(2-methylpropan-2-yl)oxycarbonyl(15N)amino]propanoic acid
CID 168742763
(2S)-5-amino-3,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
CID 102156113

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(sulfinooxyamino)butanoic acid?
The IUPAC name of (2R,3R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(sulfinooxyamino)butanoic acid (CID 175038893) is (2R,3R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(sulfinooxyamino)butanoic acid.
What is the SMILES notation for (2R,3R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(sulfinooxyamino)butanoic acid?
The canonical SMILES for (2R,3R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(sulfinooxyamino)butanoic acid is C[C@@H](NOS(=O)O)[C@@H](NC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of (2R,3R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(sulfinooxyamino)butanoic acid?
The InChIKey is QFISFZLQYYVBBA-PHDIDXHHSA-N. The full InChI is InChI=1S/C9H18N2O7S/c1-5(11-18-19(15)16)6(7(12)13)10-8(14)17-9(2,3)4/h5-6,11H,1-4H3,(H,10,14)(H,12,13)(H,15,16)/t5-,6-/m1/s1.
What are the key properties of (2R,3R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(sulfinooxyamino)butanoic acid?
(2R,3R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(sulfinooxyamino)butanoic acid has a molecular weight of 298.32 g/mol, XLogP of 0.01, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(sulfinooxyamino)butanoic acid is sourced from PubChem (CID 175038893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).