(2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]oxy-2-phenylpropanoic acid

C15H21NO6 — CID 125456016

IUPAC(2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]oxy-2-phenylpropanoic acid
SMILESCOC[C@@](ONC(=O)OC(C)(C)C)(C(=O)O)c1ccccc1
InChIInChI=1S/C15H21NO6/c1-14(2,3)21-13(19)16-22-15(10-20-4,12(17)18)11-8-6-5-7-9-11/h5-9H,10H2,1-4H3,(H,16,19)(H,17,18)/t15-/m0/s1
InChIKeyDVMJYDAPRXVKKT-HNNXBMFYSA-N
MW311.33 g/mol
LogP2.07
Rot. Bonds6

About (2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]oxy-2-phenylpropanoic acid

(2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]oxy-2-phenylpropanoic acid (PubChem CID 125456016) has the molecular formula C15H21NO6 and a molecular weight of 311.33 g/mol. Its IUPAC name is (2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]oxy-2-phenylpropanoic acid.

Molecular Properties

Compound Name(2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]oxy-2-phenylpropanoic acid
PubChem CID125456016
Molecular FormulaC15H21NO6
Molecular Weight311.33 g/mol
Exact Mass311.14
IUPAC Name(2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]oxy-2-phenylpropanoic acid
SMILESCOC[C@@](ONC(=O)OC(C)(C)C)(C(=O)O)c1ccccc1
InChIInChI=1S/C15H21NO6/c1-14(2,3)21-13(19)16-22-15(10-20-4,12(17)18)11-8-6-5-7-9-11/h5-9H,10H2,1-4H3,(H,16,19)(H,17,18)/t15-/m0/s1
InChIKeyDVMJYDAPRXVKKT-HNNXBMFYSA-N
XLogP2.07
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.33
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(methoxymethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylpropanoic acid
CID 106489417
tert-butyl N-[(1R)-1-dimethoxyphosphoryl-1-phenylethyl]carbamate
CID 122225403
methoxymethylbenzene;2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylpropanoic acid
CID 91476409
tert-butyl N-[2-(2-phenylpropan-2-ylamino)ethyl]carbamate
CID 10891197
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylpropanoate
CID 15384695
tert-butyl N-(anilinomethyl)carbamate
CID 87555144
2-phenylpropan-2-yl carbamate;propane
CID 175117543
2-(methoxymethyl)-2-(4-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 106509443
(2R)-2-(methoxymethyl)-3-methyl-2-(phenylmethoxycarbonylaminooxy)butanoic acid
CID 125457514
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-phenylpentanoate
CID 15624897
S-phenyl (2S)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]oxy-3-oxo-3-phenylpropanethioate
CID 139121623
tert-butyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylpropanoate
CID 101134565

Frequently Asked Questions

What is the IUPAC name of (2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]oxy-2-phenylpropanoic acid?
The IUPAC name of (2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]oxy-2-phenylpropanoic acid (CID 125456016) is (2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]oxy-2-phenylpropanoic acid.
What is the SMILES notation for (2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]oxy-2-phenylpropanoic acid?
The canonical SMILES for (2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]oxy-2-phenylpropanoic acid is COC[C@@](ONC(=O)OC(C)(C)C)(C(=O)O)c1ccccc1.
What is the InChIKey of (2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]oxy-2-phenylpropanoic acid?
The InChIKey is DVMJYDAPRXVKKT-HNNXBMFYSA-N. The full InChI is InChI=1S/C15H21NO6/c1-14(2,3)21-13(19)16-22-15(10-20-4,12(17)18)11-8-6-5-7-9-11/h5-9H,10H2,1-4H3,(H,16,19)(H,17,18)/t15-/m0/s1.
What are the key properties of (2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]oxy-2-phenylpropanoic acid?
(2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]oxy-2-phenylpropanoic acid has a molecular weight of 311.33 g/mol, XLogP of 2.07, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]oxy-2-phenylpropanoic acid is sourced from PubChem (CID 125456016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).