3-O-tert-butyl 1-O-methyl (2S)-2-amino-2-(hydroxymethyl)propanedioate

C9H17NO5 — CID 86644353

IUPAC3-O-tert-butyl 1-O-methyl (2S)-2-amino-2-(hydroxymethyl)propanedioate
SMILESCOC(=O)[C@@](N)(CO)C(=O)OC(C)(C)C
InChIInChI=1S/C9H17NO5/c1-8(2,3)15-7(13)9(10,5-11)6(12)14-4/h11H,5,10H2,1-4H3/t9-/m0/s1
InChIKeyQEDWXRNFWPYSQM-VIFPVBQESA-N
MW219.24 g/mol
LogP-0.81
Rot. Bonds3

About 3-O-tert-butyl 1-O-methyl (2S)-2-amino-2-(hydroxymethyl)propanedioate

3-O-tert-butyl 1-O-methyl (2S)-2-amino-2-(hydroxymethyl)propanedioate (PubChem CID 86644353) has the molecular formula C9H17NO5 and a molecular weight of 219.24 g/mol. Its IUPAC name is 3-O-tert-butyl 1-O-methyl (2S)-2-amino-2-(hydroxymethyl)propanedioate.

Molecular Properties

Compound Name3-O-tert-butyl 1-O-methyl (2S)-2-amino-2-(hydroxymethyl)propanedioate
PubChem CID86644353
Molecular FormulaC9H17NO5
Molecular Weight219.24 g/mol
Exact Mass219.11
IUPAC Name3-O-tert-butyl 1-O-methyl (2S)-2-amino-2-(hydroxymethyl)propanedioate
SMILESCOC(=O)[C@@](N)(CO)C(=O)OC(C)(C)C
InChIInChI=1S/C9H17NO5/c1-8(2,3)15-7(13)9(10,5-11)6(12)14-4/h11H,5,10H2,1-4H3/t9-/m0/s1
InChIKeyQEDWXRNFWPYSQM-VIFPVBQESA-N
XLogP-0.81
TPSA98.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 5-0.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2S)-2,3-diamino-2-(hydroxymethyl)-3-oxopropanoate
CID 139899939
(2R)-2-amino-2-(hydroxymethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 123944399
3-O-tert-butyl 1-O-methyl 2-amino-2-(2-methylpropyl)propanedioate
CID 142841026
calcium;2-amino-2-(hydroxymethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid;hydride;hydrate
CID 175275826
3-O-tert-butyl 1-O-methyl (2S)-2-amino-2-(3,3-difluoroprop-2-enyl)propanedioate
CID 118278395
3-O-tert-butyl 1-O-methyl (2S)-2-amino-2-[(4-aminophenyl)methyl]propanedioate
CID 175471654
ditert-butyl 2-amino-2-[[[2-amino-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxopropyl]disulfanyl]methyl]propanedioate
CID 165146605
3-O-benzyl 1-O-tert-butyl 2-amino-2-(hydroxymethyl)propanedioate
CID 151236321
4-O-tert-butyl 1-O-methyl 2,2-diaminobutanedioate
CID 54473599
2,7-diamino-2,7-bis[(2-methylpropan-2-yl)oxycarbonyl]octanedioic acid
CID 154136395
(2S)-2-amino-4-(methylamino)-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxobutanoic acid
CID 150911760
3-O-tert-butyl 1-O-ethyl 2-amino-2-butylpropanedioate
CID 141145438

Frequently Asked Questions

What is the IUPAC name of 3-O-tert-butyl 1-O-methyl (2S)-2-amino-2-(hydroxymethyl)propanedioate?
The IUPAC name of 3-O-tert-butyl 1-O-methyl (2S)-2-amino-2-(hydroxymethyl)propanedioate (CID 86644353) is 3-O-tert-butyl 1-O-methyl (2S)-2-amino-2-(hydroxymethyl)propanedioate.
What is the SMILES notation for 3-O-tert-butyl 1-O-methyl (2S)-2-amino-2-(hydroxymethyl)propanedioate?
The canonical SMILES for 3-O-tert-butyl 1-O-methyl (2S)-2-amino-2-(hydroxymethyl)propanedioate is COC(=O)[C@@](N)(CO)C(=O)OC(C)(C)C.
What is the InChIKey of 3-O-tert-butyl 1-O-methyl (2S)-2-amino-2-(hydroxymethyl)propanedioate?
The InChIKey is QEDWXRNFWPYSQM-VIFPVBQESA-N. The full InChI is InChI=1S/C9H17NO5/c1-8(2,3)15-7(13)9(10,5-11)6(12)14-4/h11H,5,10H2,1-4H3/t9-/m0/s1.
What are the key properties of 3-O-tert-butyl 1-O-methyl (2S)-2-amino-2-(hydroxymethyl)propanedioate?
3-O-tert-butyl 1-O-methyl (2S)-2-amino-2-(hydroxymethyl)propanedioate has a molecular weight of 219.24 g/mol, XLogP of -0.81, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-tert-butyl 1-O-methyl (2S)-2-amino-2-(hydroxymethyl)propanedioate is sourced from PubChem (CID 86644353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).