(2S)-2-amino-3-(3-methyl-2-oxobutanoyl)oxypropanoic acid

C8H13NO5 — CID 91344910

IUPAC(2S)-2-amino-3-(3-methyl-2-oxobutanoyl)oxypropanoic acid
SMILESCC(C)C(=O)C(=O)OC[C@H](N)C(=O)O
InChIInChI=1S/C8H13NO5/c1-4(2)6(10)8(13)14-3-5(9)7(11)12/h4-5H,3,9H2,1-2H3,(H,11,12)/t5-/m0/s1
InChIKeyMZQKQNUUGOCHNH-YFKPBYRVSA-N
MW203.19 g/mol
LogP-0.83
Rot. Bonds5

About (2S)-2-amino-3-(3-methyl-2-oxobutanoyl)oxypropanoic acid

(2S)-2-amino-3-(3-methyl-2-oxobutanoyl)oxypropanoic acid (PubChem CID 91344910) has the molecular formula C8H13NO5 and a molecular weight of 203.19 g/mol. Its IUPAC name is (2S)-2-amino-3-(3-methyl-2-oxobutanoyl)oxypropanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-(3-methyl-2-oxobutanoyl)oxypropanoic acid
PubChem CID91344910
Molecular FormulaC8H13NO5
Molecular Weight203.19 g/mol
Exact Mass203.08
IUPAC Name(2S)-2-amino-3-(3-methyl-2-oxobutanoyl)oxypropanoic acid
SMILESCC(C)C(=O)C(=O)OC[C@H](N)C(=O)O
InChIInChI=1S/C8H13NO5/c1-4(2)6(10)8(13)14-3-5(9)7(11)12/h4-5H,3,9H2,1-2H3,(H,11,12)/t5-/m0/s1
InChIKeyMZQKQNUUGOCHNH-YFKPBYRVSA-N
XLogP-0.83
TPSA106.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.19
LogP ≤ 5-0.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze (2S)-2-amino-3-(3-methyl-2-oxobutanoyl)oxypropanoic 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

(2S)-2-amino-3-[(2S)-2-amino-3-methylbutanoyl]oxypropanoic acid
CID 53640588
(2S,3R)-2-amino-3-[(2S)-2-amino-3-methylbutanoyl]oxybutanoic acid
CID 54000498
Serine-hydroxy-pyruvate
CID 54051525
Threonine pyruvate
CID 54210112
Serine pyruvate
CID 54396107
Threonine oxaloacetate
CID 155898897
(3-hydroxy-2-methylpropanoyl) (2S)-2-amino-3-methylbutanoate
CID 91571888
Valinesuccinic acid
CID 129660836
d-Serine pyruvate
CID 129817083
(4,4,4-Trifluoro-2-methyl-3-oxobutan-2-yl) 2-amino-3-hydroxybutanoate
CID 20837819
(4,4,4-Trifluoro-2-methyl-3-oxobutan-2-yl) 2-amino-3-hydroxypropanoate
CID 20837829
2-Oxopropyl 2-amino-3-methylbutanoate
CID 12373784

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(3-methyl-2-oxobutanoyl)oxypropanoic acid?
The IUPAC name of (2S)-2-amino-3-(3-methyl-2-oxobutanoyl)oxypropanoic acid (CID 91344910) is (2S)-2-amino-3-(3-methyl-2-oxobutanoyl)oxypropanoic acid.
What is the SMILES notation for (2S)-2-amino-3-(3-methyl-2-oxobutanoyl)oxypropanoic acid?
The canonical SMILES for (2S)-2-amino-3-(3-methyl-2-oxobutanoyl)oxypropanoic acid is CC(C)C(=O)C(=O)OC[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-(3-methyl-2-oxobutanoyl)oxypropanoic acid?
The InChIKey is MZQKQNUUGOCHNH-YFKPBYRVSA-N. The full InChI is InChI=1S/C8H13NO5/c1-4(2)6(10)8(13)14-3-5(9)7(11)12/h4-5H,3,9H2,1-2H3,(H,11,12)/t5-/m0/s1.
What are the key properties of (2S)-2-amino-3-(3-methyl-2-oxobutanoyl)oxypropanoic acid?
(2S)-2-amino-3-(3-methyl-2-oxobutanoyl)oxypropanoic acid has a molecular weight of 203.19 g/mol, XLogP of -0.83, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(3-methyl-2-oxobutanoyl)oxypropanoic acid is sourced from PubChem (CID 91344910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).