(3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylimino]butanoic acid

C9H15NO5 — CID 148844904

IUPAC(3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylimino]butanoic acid
SMILESC[C@@H](O)C(=NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C9H15NO5/c1-5(11)6(7(12)13)10-8(14)15-9(2,3)4/h5,11H,1-4H3,(H,12,13)/t5-/m1/s1
InChIKeyOWGSORSOUNODCH-RXMQYKEDSA-N
MW217.22 g/mol
LogP0.83
Rot. Bonds2

About (3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylimino]butanoic acid

(3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylimino]butanoic acid (PubChem CID 148844904) has the molecular formula C9H15NO5 and a molecular weight of 217.22 g/mol. Its IUPAC name is (3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylimino]butanoic acid.

Molecular Properties

Compound Name(3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylimino]butanoic acid
PubChem CID148844904
Molecular FormulaC9H15NO5
Molecular Weight217.22 g/mol
Exact Mass217.10
IUPAC Name(3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylimino]butanoic acid
SMILESC[C@@H](O)C(=NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C9H15NO5/c1-5(11)6(7(12)13)10-8(14)15-9(2,3)4/h5,11H,1-4H3,(H,12,13)/t5-/m1/s1
InChIKeyOWGSORSOUNODCH-RXMQYKEDSA-N
XLogP0.83
TPSA96.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.22
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-pentan-3-ylidenecarbamate
CID 123157234
tert-butyl N-(1-aminopropan-2-ylidene)carbamate
CID 154034661
tert-butyl N-[(Z)-6-methylhept-2-en-4-ylidene]carbamate
CID 91281029
tert-butyl N-[N-methyl-N'-[(2-methylpropan-2-yl)oxycarbonyl]-N-propan-2-ylcarbamimidoyl]carbamate
CID 157243126
tert-butyl 2-(2-hydroxypropanoylamino)acetate
CID 169085959
(2R)-2-hydroxy-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 57066489
tert-butyl N-[(Z)-pent-3-en-2-ylidene]carbamate
CID 90989590
tert-butyl (2S,3S)-2,3-dihydroxybutanoate
CID 24741378
(2R)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylimino]butanoic acid
CID 174692646
tert-butyl N-[(2S)-butan-2-yl]-N-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 10947006
3-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]benzoic acid
CID 44890914
tert-butyl N-(1-hydroxy-2-methylpropyl)carbamate
CID 23292073

Frequently Asked Questions

What is the IUPAC name of (3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylimino]butanoic acid?
The IUPAC name of (3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylimino]butanoic acid (CID 148844904) is (3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylimino]butanoic acid.
What is the SMILES notation for (3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylimino]butanoic acid?
The canonical SMILES for (3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylimino]butanoic acid is C[C@@H](O)C(=NC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of (3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylimino]butanoic acid?
The InChIKey is OWGSORSOUNODCH-RXMQYKEDSA-N. The full InChI is InChI=1S/C9H15NO5/c1-5(11)6(7(12)13)10-8(14)15-9(2,3)4/h5,11H,1-4H3,(H,12,13)/t5-/m1/s1.
What are the key properties of (3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylimino]butanoic acid?
(3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylimino]butanoic acid has a molecular weight of 217.22 g/mol, XLogP of 0.83, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylimino]butanoic acid is sourced from PubChem (CID 148844904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).