(3-hydroxy-2-methylpropanoyl) (2S)-2-amino-3-methylbutanoate

C9H17NO4 — CID 91571888

IUPAC(3-hydroxy-2-methylpropanoyl) (2S)-2-amino-3-methylbutanoate
SMILESCC(CO)C(=O)OC(=O)[C@@H](N)C(C)C
InChIInChI=1S/C9H17NO4/c1-5(2)7(10)9(13)14-8(12)6(3)4-11/h5-7,11H,4,10H2,1-3H3/t6?,7-/m0/s1
InChIKeyHJLLJMPPIROXPP-MLWJPKLSSA-N
MW203.24 g/mol
LogP-0.33
Rot. Bonds4

About (3-hydroxy-2-methylpropanoyl) (2S)-2-amino-3-methylbutanoate

(3-hydroxy-2-methylpropanoyl) (2S)-2-amino-3-methylbutanoate (PubChem CID 91571888) has the molecular formula C9H17NO4 and a molecular weight of 203.24 g/mol. Its IUPAC name is (3-hydroxy-2-methylpropanoyl) (2S)-2-amino-3-methylbutanoate.

Molecular Properties

Compound Name(3-hydroxy-2-methylpropanoyl) (2S)-2-amino-3-methylbutanoate
PubChem CID91571888
Molecular FormulaC9H17NO4
Molecular Weight203.24 g/mol
Exact Mass203.12
IUPAC Name(3-hydroxy-2-methylpropanoyl) (2S)-2-amino-3-methylbutanoate
SMILESCC(CO)C(=O)OC(=O)[C@@H](N)C(C)C
InChIInChI=1S/C9H17NO4/c1-5(2)7(10)9(13)14-8(12)6(3)4-11/h5-7,11H,4,10H2,1-3H3/t6?,7-/m0/s1
InChIKeyHJLLJMPPIROXPP-MLWJPKLSSA-N
XLogP-0.33
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 5-0.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-2-methylpropanoyl) (2S)-2-amino-3-methylbutanoate?
The IUPAC name of (3-hydroxy-2-methylpropanoyl) (2S)-2-amino-3-methylbutanoate (CID 91571888) is (3-hydroxy-2-methylpropanoyl) (2S)-2-amino-3-methylbutanoate.
What is the SMILES notation for (3-hydroxy-2-methylpropanoyl) (2S)-2-amino-3-methylbutanoate?
The canonical SMILES for (3-hydroxy-2-methylpropanoyl) (2S)-2-amino-3-methylbutanoate is CC(CO)C(=O)OC(=O)[C@@H](N)C(C)C.
What is the InChIKey of (3-hydroxy-2-methylpropanoyl) (2S)-2-amino-3-methylbutanoate?
The InChIKey is HJLLJMPPIROXPP-MLWJPKLSSA-N. The full InChI is InChI=1S/C9H17NO4/c1-5(2)7(10)9(13)14-8(12)6(3)4-11/h5-7,11H,4,10H2,1-3H3/t6?,7-/m0/s1.
What are the key properties of (3-hydroxy-2-methylpropanoyl) (2S)-2-amino-3-methylbutanoate?
(3-hydroxy-2-methylpropanoyl) (2S)-2-amino-3-methylbutanoate has a molecular weight of 203.24 g/mol, XLogP of -0.33, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-2-methylpropanoyl) (2S)-2-amino-3-methylbutanoate is sourced from PubChem (CID 91571888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).