(2S)-2-(aminomethyl)-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid

C9H17NO4 — CID 54139395

IUPAC(2S)-2-(aminomethyl)-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
SMILESCC(C)(C)OC(=O)[C@@](C)(CN)C(=O)O
InChIInChI=1S/C9H17NO4/c1-8(2,3)14-7(13)9(4,5-10)6(11)12/h5,10H2,1-4H3,(H,11,12)/t9-/m0/s1
InChIKeyOAAGJFKREDFZHC-VIFPVBQESA-N
MW203.24 g/mol
LogP0.38
Rot. Bonds3

About (2S)-2-(aminomethyl)-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid

(2S)-2-(aminomethyl)-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid (PubChem CID 54139395) has the molecular formula C9H17NO4 and a molecular weight of 203.24 g/mol. Its IUPAC name is (2S)-2-(aminomethyl)-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid.

Molecular Properties

Compound Name(2S)-2-(aminomethyl)-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
PubChem CID54139395
Molecular FormulaC9H17NO4
Molecular Weight203.24 g/mol
Exact Mass203.12
IUPAC Name(2S)-2-(aminomethyl)-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
SMILESCC(C)(C)OC(=O)[C@@](C)(CN)C(=O)O
InChIInChI=1S/C9H17NO4/c1-8(2,3)14-7(13)9(4,5-10)6(11)12/h5,10H2,1-4H3,(H,11,12)/t9-/m0/s1
InChIKeyOAAGJFKREDFZHC-VIFPVBQESA-N
XLogP0.38
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(aminomethyl)-3-methoxy-2-methyl-3-oxopropanoic acid
CID 150035769
4-iodo-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid
CID 174484688
tert-butyl (2R)-2-(aminomethyl)-2-methylbutanoate
CID 124571858
1-O-bromo 3-O-tert-butyl 2-(2-aminoethyl)-2-methylpropanedioate
CID 174723568
(2R)-2-amino-2-(hydroxymethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 123944399
tert-butyl (2S)-2-(aminomethyl)-2-methyl-3-oxopropanoate
CID 174505401
2,7-diamino-2,7-bis[(2-methylpropan-2-yl)oxycarbonyl]octanedioic acid
CID 154136395
2,6-diamino-2-[(2-methylpropan-2-yl)oxycarbonyl]hexanoic acid
CID 19969154
2-amino-5,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]hexanoic acid
CID 151039788
dimethyl 2-(aminomethyl)-2-methylpropanedioate;hydrochloride
CID 146155521
tert-butyl 2-(aminomethoxycarbonyloxy)-2-methylpropanoate
CID 155065541
calcium;2-amino-2-(hydroxymethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid;hydride;hydrate
CID 175275826

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(aminomethyl)-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid?
The IUPAC name of (2S)-2-(aminomethyl)-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid (CID 54139395) is (2S)-2-(aminomethyl)-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid.
What is the SMILES notation for (2S)-2-(aminomethyl)-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid?
The canonical SMILES for (2S)-2-(aminomethyl)-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid is CC(C)(C)OC(=O)[C@@](C)(CN)C(=O)O.
What is the InChIKey of (2S)-2-(aminomethyl)-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid?
The InChIKey is OAAGJFKREDFZHC-VIFPVBQESA-N. The full InChI is InChI=1S/C9H17NO4/c1-8(2,3)14-7(13)9(4,5-10)6(11)12/h5,10H2,1-4H3,(H,11,12)/t9-/m0/s1.
What are the key properties of (2S)-2-(aminomethyl)-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid?
(2S)-2-(aminomethyl)-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid has a molecular weight of 203.24 g/mol, XLogP of 0.38, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(aminomethyl)-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid is sourced from PubChem (CID 54139395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).