(2R)-2-(methoxymethyl)-3-methyl-2-(phenylmethoxycarbonylaminooxy)butanoic acid

C15H21NO6 — CID 125457514

IUPAC(2R)-2-(methoxymethyl)-3-methyl-2-(phenylmethoxycarbonylaminooxy)butanoic acid
SMILESCOC[C@@](ONC(=O)OCc1ccccc1)(C(=O)O)C(C)C
InChIInChI=1S/C15H21NO6/c1-11(2)15(10-20-3,13(17)18)22-16-14(19)21-9-12-7-5-4-6-8-12/h4-8,11H,9-10H2,1-3H3,(H,16,19)(H,17,18)/t15-/m0/s1
InChIKeyKKBWGJZQLNZYGJ-HNNXBMFYSA-N
MW311.33 g/mol
LogP1.97
Rot. Bonds8

About (2R)-2-(methoxymethyl)-3-methyl-2-(phenylmethoxycarbonylaminooxy)butanoic acid

(2R)-2-(methoxymethyl)-3-methyl-2-(phenylmethoxycarbonylaminooxy)butanoic acid (PubChem CID 125457514) has the molecular formula C15H21NO6 and a molecular weight of 311.33 g/mol. Its IUPAC name is (2R)-2-(methoxymethyl)-3-methyl-2-(phenylmethoxycarbonylaminooxy)butanoic acid.

Molecular Properties

Compound Name(2R)-2-(methoxymethyl)-3-methyl-2-(phenylmethoxycarbonylaminooxy)butanoic acid
PubChem CID125457514
Molecular FormulaC15H21NO6
Molecular Weight311.33 g/mol
Exact Mass311.14
IUPAC Name(2R)-2-(methoxymethyl)-3-methyl-2-(phenylmethoxycarbonylaminooxy)butanoic acid
SMILESCOC[C@@](ONC(=O)OCc1ccccc1)(C(=O)O)C(C)C
InChIInChI=1S/C15H21NO6/c1-11(2)15(10-20-3,13(17)18)22-16-14(19)21-9-12-7-5-4-6-8-12/h4-8,11H,9-10H2,1-3H3,(H,16,19)(H,17,18)/t15-/m0/s1
InChIKeyKKBWGJZQLNZYGJ-HNNXBMFYSA-N
XLogP1.97
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.33
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2R)-2-(methoxymethyl)-3-methyl-2-(phenylmethoxycarbonylaminooxy)butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (2R)-2-(phenylmethoxycarbonylamino)propanoate
CID 81004591
methyl (2S)-3-(2,2-dimethylpropoxy)-2-(phenylmethoxycarbonylamino)propanoate
CID 69349416
benzyl N-(methoxycarbonylamino)carbamate
CID 71669783
methyl (2R)-3-methyl-2-(phenylmethoxycarbonylaminooxy)butanoate
CID 11097976
methyl 2,3-bis(phenylmethoxycarbonylamino)propanoate
CID 130148530
(3S)-2,2-dimethyl-3-(phenylmethoxycarbonylamino)butanoic acid
CID 91182663
methyl (2R)-3-(chloroamino)-2-(phenylmethoxycarbonylamino)propanoate
CID 89131387
(2R)-2-hydroxy-4-methyl-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 54087673
benzyl N-[(2S)-2-aminopropyl]carbamate
CID 45072682
methyl 2-(phenylmethoxycarbonylamino)butanoate
CID 562283
benzyl N-[(2R,4R)-2,4-dihydroxy-3-methylpentan-3-yl]carbamate
CID 139247228
methyl (2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoate
CID 6999535

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(methoxymethyl)-3-methyl-2-(phenylmethoxycarbonylaminooxy)butanoic acid?
The IUPAC name of (2R)-2-(methoxymethyl)-3-methyl-2-(phenylmethoxycarbonylaminooxy)butanoic acid (CID 125457514) is (2R)-2-(methoxymethyl)-3-methyl-2-(phenylmethoxycarbonylaminooxy)butanoic acid.
What is the SMILES notation for (2R)-2-(methoxymethyl)-3-methyl-2-(phenylmethoxycarbonylaminooxy)butanoic acid?
The canonical SMILES for (2R)-2-(methoxymethyl)-3-methyl-2-(phenylmethoxycarbonylaminooxy)butanoic acid is COC[C@@](ONC(=O)OCc1ccccc1)(C(=O)O)C(C)C.
What is the InChIKey of (2R)-2-(methoxymethyl)-3-methyl-2-(phenylmethoxycarbonylaminooxy)butanoic acid?
The InChIKey is KKBWGJZQLNZYGJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C15H21NO6/c1-11(2)15(10-20-3,13(17)18)22-16-14(19)21-9-12-7-5-4-6-8-12/h4-8,11H,9-10H2,1-3H3,(H,16,19)(H,17,18)/t15-/m0/s1.
What are the key properties of (2R)-2-(methoxymethyl)-3-methyl-2-(phenylmethoxycarbonylaminooxy)butanoic acid?
(2R)-2-(methoxymethyl)-3-methyl-2-(phenylmethoxycarbonylaminooxy)butanoic acid has a molecular weight of 311.33 g/mol, XLogP of 1.97, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(methoxymethyl)-3-methyl-2-(phenylmethoxycarbonylaminooxy)butanoic acid is sourced from PubChem (CID 125457514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).