methyl 2-hydroxy-3-oxo-2-(phenylmethoxycarbonylamino)butanoate

C13H15NO6 — CID 101462496

IUPACmethyl 2-hydroxy-3-oxo-2-(phenylmethoxycarbonylamino)butanoate
SMILESCOC(=O)C(O)(NC(=O)OCc1ccccc1)C(C)=O
InChIInChI=1S/C13H15NO6/c1-9(15)13(18,11(16)19-2)14-12(17)20-8-10-6-4-3-5-7-10/h3-7,18H,8H2,1-2H3,(H,14,17)
InChIKeyWUUZFXRPBBAFGD-UHFFFAOYSA-N
MW281.26 g/mol
LogP0.36
Rot. Bonds5

About methyl 2-hydroxy-3-oxo-2-(phenylmethoxycarbonylamino)butanoate

methyl 2-hydroxy-3-oxo-2-(phenylmethoxycarbonylamino)butanoate (PubChem CID 101462496) has the molecular formula C13H15NO6 and a molecular weight of 281.26 g/mol. Its IUPAC name is methyl 2-hydroxy-3-oxo-2-(phenylmethoxycarbonylamino)butanoate.

Molecular Properties

Compound Namemethyl 2-hydroxy-3-oxo-2-(phenylmethoxycarbonylamino)butanoate
PubChem CID101462496
Molecular FormulaC13H15NO6
Molecular Weight281.26 g/mol
Exact Mass281.09
IUPAC Namemethyl 2-hydroxy-3-oxo-2-(phenylmethoxycarbonylamino)butanoate
SMILESCOC(=O)C(O)(NC(=O)OCc1ccccc1)C(C)=O
InChIInChI=1S/C13H15NO6/c1-9(15)13(18,11(16)19-2)14-12(17)20-8-10-6-4-3-5-7-10/h3-7,18H,8H2,1-2H3,(H,14,17)
InChIKeyWUUZFXRPBBAFGD-UHFFFAOYSA-N
XLogP0.36
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.26
LogP ≤ 50.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

methyl 3-hydroxy-2-(hydroxymethyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 86193669
methyl (2R)-2-methyl-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 140762631
methyl (2S)-3,3,3-trifluoro-2-methyl-2-(phenylmethoxycarbonylamino)propanoate
CID 102354501
4-amino-2-hydroxy-3-oxo-2-(phenylmethoxycarbonylamino)butanoic acid
CID 70141830
methyl (3R)-3-methyl-4-oxo-3-(phenylmethoxycarbonylamino)pentanoate
CID 118284148
benzyl N-[(2S)-1-iodo-2-methyl-3-oxobutan-2-yl]carbamate
CID 170047674
methyl 2-methyl-2-[[2-methyl-2-(phenylmethoxycarbonylamino)propanethioyl]amino]propanoate
CID 100978063
methyl (2S)-5,5-dichloro-2-methyl-2-(phenylmethoxycarbonylamino)pentanoate
CID 167527436
lithium benzyl N-(2-methylbut-3-yn-2-yl)carbamate
CID 87939839
methyl 2-(phenylmethoxycarbonylamino)-2-(trifluoromethyl)but-3-enoate
CID 14561229
benzyl N-(methoxycarbonylamino)carbamate
CID 71669783
benzyl N-[(2S,3R)-3-hydroxy-2-phenylbutan-2-yl]carbamate
CID 11208783

Frequently Asked Questions

What is the IUPAC name of methyl 2-hydroxy-3-oxo-2-(phenylmethoxycarbonylamino)butanoate?
The IUPAC name of methyl 2-hydroxy-3-oxo-2-(phenylmethoxycarbonylamino)butanoate (CID 101462496) is methyl 2-hydroxy-3-oxo-2-(phenylmethoxycarbonylamino)butanoate.
What is the SMILES notation for methyl 2-hydroxy-3-oxo-2-(phenylmethoxycarbonylamino)butanoate?
The canonical SMILES for methyl 2-hydroxy-3-oxo-2-(phenylmethoxycarbonylamino)butanoate is COC(=O)C(O)(NC(=O)OCc1ccccc1)C(C)=O.
What is the InChIKey of methyl 2-hydroxy-3-oxo-2-(phenylmethoxycarbonylamino)butanoate?
The InChIKey is WUUZFXRPBBAFGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO6/c1-9(15)13(18,11(16)19-2)14-12(17)20-8-10-6-4-3-5-7-10/h3-7,18H,8H2,1-2H3,(H,14,17).
What are the key properties of methyl 2-hydroxy-3-oxo-2-(phenylmethoxycarbonylamino)butanoate?
methyl 2-hydroxy-3-oxo-2-(phenylmethoxycarbonylamino)butanoate has a molecular weight of 281.26 g/mol, XLogP of 0.36, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-hydroxy-3-oxo-2-(phenylmethoxycarbonylamino)butanoate is sourced from PubChem (CID 101462496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).