(2R)-2-amino-2-(hydroxymethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid

C8H15NO5 — CID 123944399

IUPAC(2R)-2-amino-2-(hydroxymethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
SMILESCC(C)(C)OC(=O)[C@@](N)(CO)C(=O)O
InChIInChI=1S/C8H15NO5/c1-7(2,3)14-6(13)8(9,4-10)5(11)12/h10H,4,9H2,1-3H3,(H,11,12)/t8-/m1/s1
InChIKeyBJCGQOWMPOTHNR-MRVPVSSYSA-N
MW205.21 g/mol
LogP-0.90
Rot. Bonds3

About (2R)-2-amino-2-(hydroxymethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid

(2R)-2-amino-2-(hydroxymethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid (PubChem CID 123944399) has the molecular formula C8H15NO5 and a molecular weight of 205.21 g/mol. Its IUPAC name is (2R)-2-amino-2-(hydroxymethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid.

Molecular Properties

Compound Name(2R)-2-amino-2-(hydroxymethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
PubChem CID123944399
Molecular FormulaC8H15NO5
Molecular Weight205.21 g/mol
Exact Mass205.10
IUPAC Name(2R)-2-amino-2-(hydroxymethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
SMILESCC(C)(C)OC(=O)[C@@](N)(CO)C(=O)O
InChIInChI=1S/C8H15NO5/c1-7(2,3)14-6(13)8(9,4-10)5(11)12/h10H,4,9H2,1-3H3,(H,11,12)/t8-/m1/s1
InChIKeyBJCGQOWMPOTHNR-MRVPVSSYSA-N
XLogP-0.90
TPSA109.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.21
LogP ≤ 5-0.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

calcium;2-amino-2-(hydroxymethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid;hydride;hydrate
CID 175275826
tert-butyl (2S)-2,3-diamino-2-(hydroxymethyl)-3-oxopropanoate
CID 139899939
3-O-tert-butyl 1-O-methyl (2S)-2-amino-2-(hydroxymethyl)propanedioate
CID 86644353
2,7-diamino-2,7-bis[(2-methylpropan-2-yl)oxycarbonyl]octanedioic acid
CID 154136395
2-amino-5,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]hexanoic acid
CID 151039788
(2S)-2-amino-4-(methylamino)-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxobutanoic acid
CID 150911760
2,6-diamino-2-[(2-methylpropan-2-yl)oxycarbonyl]hexanoic acid
CID 19969154
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
2-amino-2-(diethoxyphosphorylmethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 174603577
2-amino-2-(cyclopropylmethylsulfanylmethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 142774967
2-amino-7-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-7-oxoheptanoic acid
CID 174781753

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-2-(hydroxymethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid?
The IUPAC name of (2R)-2-amino-2-(hydroxymethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid (CID 123944399) is (2R)-2-amino-2-(hydroxymethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid.
What is the SMILES notation for (2R)-2-amino-2-(hydroxymethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid?
The canonical SMILES for (2R)-2-amino-2-(hydroxymethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid is CC(C)(C)OC(=O)[C@@](N)(CO)C(=O)O.
What is the InChIKey of (2R)-2-amino-2-(hydroxymethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid?
The InChIKey is BJCGQOWMPOTHNR-MRVPVSSYSA-N. The full InChI is InChI=1S/C8H15NO5/c1-7(2,3)14-6(13)8(9,4-10)5(11)12/h10H,4,9H2,1-3H3,(H,11,12)/t8-/m1/s1.
What are the key properties of (2R)-2-amino-2-(hydroxymethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid?
(2R)-2-amino-2-(hydroxymethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid has a molecular weight of 205.21 g/mol, XLogP of -0.90, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-2-(hydroxymethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid is sourced from PubChem (CID 123944399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).