methyl (2S)-2-amino-3-[[(R)-hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]propanoate

C9H20N2O4 — CID 58674394

IUPACmethyl (2S)-2-amino-3-[[(R)-hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]propanoate
SMILESCOC(=O)[C@@H](N)CN[C@H](O)OC(C)(C)C
InChIInChI=1S/C9H20N2O4/c1-9(2,3)15-8(13)11-5-6(10)7(12)14-4/h6,8,11,13H,5,10H2,1-4H3/t6-,8+/m0/s1
InChIKeyWKMYXOIRKRMGAN-POYBYMJQSA-N
MW220.27 g/mol
LogP-0.83
Rot. Bonds5

About methyl (2S)-2-amino-3-[[(R)-hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]propanoate

methyl (2S)-2-amino-3-[[(R)-hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]propanoate (PubChem CID 58674394) has the molecular formula C9H20N2O4 and a molecular weight of 220.27 g/mol. Its IUPAC name is methyl (2S)-2-amino-3-[[(R)-hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-amino-3-[[(R)-hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]propanoate
PubChem CID58674394
Molecular FormulaC9H20N2O4
Molecular Weight220.27 g/mol
Exact Mass220.14
IUPAC Namemethyl (2S)-2-amino-3-[[(R)-hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]propanoate
SMILESCOC(=O)[C@@H](N)CN[C@H](O)OC(C)(C)C
InChIInChI=1S/C9H20N2O4/c1-9(2,3)15-8(13)11-5-6(10)7(12)14-4/h6,8,11,13H,5,10H2,1-4H3/t6-,8+/m0/s1
InChIKeyWKMYXOIRKRMGAN-POYBYMJQSA-N
XLogP-0.83
TPSA93.81 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 5-0.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

dimethyl (2R,3R)-2,3-bis[(2-methylpropan-2-yl)oxy]butanedioate
CID 14143488
methyl (2S)-2-amino-4-chloro-4-methylpentanoate
CID 122367431
4-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]-2,2-dimethylbutanoic acid
CID 126571794
methyl (2S)-2-amino-3-hydroxypropanoate
CID 2723731
methyl (2S)-2-amino-3-(2-methylbutan-2-yloxycarbonylamino)propanoate
CID 131977674
methyl (2R)-2-hydroxy-4,4-dimethylpentanoate
CID 59424547
methyl (2R,3R)-2-amino-3-[(2-methylpropan-2-yl)oxy]butanoate;hydrochloride
CID 53393715
methyl 2-amino-3-tert-butylsulfanylpropanoate
CID 23079585
methyl 2-amino-3-(sulfamoylamino)propanoate
CID 117275888
methyl 2-amino-5,5-dimethyl-4-oxohexanoate;hydrochloride
CID 105481491
methyl 2-amino-3-selanylpropanoate
CID 174947260
methyl (2R)-2-amino-3-[[(2R)-2-amino-3-methoxy-3-oxopropyl]ditellanyl]propanoate
CID 10813791

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-amino-3-[[(R)-hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]propanoate?
The IUPAC name of methyl (2S)-2-amino-3-[[(R)-hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]propanoate (CID 58674394) is methyl (2S)-2-amino-3-[[(R)-hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-2-amino-3-[[(R)-hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]propanoate?
The canonical SMILES for methyl (2S)-2-amino-3-[[(R)-hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]propanoate is COC(=O)[C@@H](N)CN[C@H](O)OC(C)(C)C.
What is the InChIKey of methyl (2S)-2-amino-3-[[(R)-hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]propanoate?
The InChIKey is WKMYXOIRKRMGAN-POYBYMJQSA-N. The full InChI is InChI=1S/C9H20N2O4/c1-9(2,3)15-8(13)11-5-6(10)7(12)14-4/h6,8,11,13H,5,10H2,1-4H3/t6-,8+/m0/s1.
What are the key properties of methyl (2S)-2-amino-3-[[(R)-hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]propanoate?
methyl (2S)-2-amino-3-[[(R)-hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]propanoate has a molecular weight of 220.27 g/mol, XLogP of -0.83, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-amino-3-[[(R)-hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]propanoate is sourced from PubChem (CID 58674394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).