[2-(methylamino)acetyl] (2S,3R)-2-amino-3-methylpentanoate

C9H18N2O3 — CID 142299481

IUPAC[2-(methylamino)acetyl] (2S,3R)-2-amino-3-methylpentanoate
SMILESCC[C@@H](C)[C@H](N)C(=O)OC(=O)CNC
InChIInChI=1S/C9H18N2O3/c1-4-6(2)8(10)9(13)14-7(12)5-11-3/h6,8,11H,4-5,10H2,1-3H3/t6-,8+/m1/s1
InChIKeyURCCMHCZTSXKIB-SVRRBLITSA-N
MW202.25 g/mol
LogP-0.35
Rot. Bonds5

About [2-(methylamino)acetyl] (2S,3R)-2-amino-3-methylpentanoate

[2-(methylamino)acetyl] (2S,3R)-2-amino-3-methylpentanoate (PubChem CID 142299481) has the molecular formula C9H18N2O3 and a molecular weight of 202.25 g/mol. Its IUPAC name is [2-(methylamino)acetyl] (2S,3R)-2-amino-3-methylpentanoate.

Molecular Properties

Compound Name[2-(methylamino)acetyl] (2S,3R)-2-amino-3-methylpentanoate
PubChem CID142299481
Molecular FormulaC9H18N2O3
Molecular Weight202.25 g/mol
Exact Mass202.13
IUPAC Name[2-(methylamino)acetyl] (2S,3R)-2-amino-3-methylpentanoate
SMILESCC[C@@H](C)[C@H](N)C(=O)OC(=O)CNC
InChIInChI=1S/C9H18N2O3/c1-4-6(2)8(10)9(13)14-7(12)5-11-3/h6,8,11H,4-5,10H2,1-3H3/t6-,8+/m1/s1
InChIKeyURCCMHCZTSXKIB-SVRRBLITSA-N
XLogP-0.35
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 5-0.35
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 [2-(methylamino)acetyl] (2S,3R)-2-amino-3-methylpentanoate?
The IUPAC name of [2-(methylamino)acetyl] (2S,3R)-2-amino-3-methylpentanoate (CID 142299481) is [2-(methylamino)acetyl] (2S,3R)-2-amino-3-methylpentanoate.
What is the SMILES notation for [2-(methylamino)acetyl] (2S,3R)-2-amino-3-methylpentanoate?
The canonical SMILES for [2-(methylamino)acetyl] (2S,3R)-2-amino-3-methylpentanoate is CC[C@@H](C)[C@H](N)C(=O)OC(=O)CNC.
What is the InChIKey of [2-(methylamino)acetyl] (2S,3R)-2-amino-3-methylpentanoate?
The InChIKey is URCCMHCZTSXKIB-SVRRBLITSA-N. The full InChI is InChI=1S/C9H18N2O3/c1-4-6(2)8(10)9(13)14-7(12)5-11-3/h6,8,11H,4-5,10H2,1-3H3/t6-,8+/m1/s1.
What are the key properties of [2-(methylamino)acetyl] (2S,3R)-2-amino-3-methylpentanoate?
[2-(methylamino)acetyl] (2S,3R)-2-amino-3-methylpentanoate has a molecular weight of 202.25 g/mol, XLogP of -0.35, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(methylamino)acetyl] (2S,3R)-2-amino-3-methylpentanoate is sourced from PubChem (CID 142299481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).