(2S)-2-[[(2S)-2-azaniumyl-3-methylbutanoyl]amino]-3-methylbutanoate

C10H20N2O3 — CID 6997289

IUPAC(2S)-2-[[(2S)-2-azaniumyl-3-methylbutanoyl]amino]-3-methylbutanoate
SMILESCC(C)[C@H]([NH3+])C(=O)N[C@H](C(=O)[O-])C(C)C
InChIInChI=1S/C10H20N2O3/c1-5(2)7(11)9(13)12-8(6(3)4)10(14)15/h5-8H,11H2,1-4H3,(H,12,13)(H,14,15)/t7-,8-/m0/s1
InChIKeyKRNYOVHEKOBTEF-YUMQZZPRSA-N
MW216.28 g/mol
LogP-1.86
Rot. Bonds5

About (2S)-2-[[(2S)-2-azaniumyl-3-methylbutanoyl]amino]-3-methylbutanoate

(2S)-2-[[(2S)-2-azaniumyl-3-methylbutanoyl]amino]-3-methylbutanoate (PubChem CID 6997289) has the molecular formula C10H20N2O3 and a molecular weight of 216.28 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-azaniumyl-3-methylbutanoyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-azaniumyl-3-methylbutanoyl]amino]-3-methylbutanoate
PubChem CID6997289
Molecular FormulaC10H20N2O3
Molecular Weight216.28 g/mol
Exact Mass216.15
IUPAC Name(2S)-2-[[(2S)-2-azaniumyl-3-methylbutanoyl]amino]-3-methylbutanoate
SMILESCC(C)[C@H]([NH3+])C(=O)N[C@H](C(=O)[O-])C(C)C
InChIInChI=1S/C10H20N2O3/c1-5(2)7(11)9(13)12-8(6(3)4)10(14)15/h5-8H,11H2,1-4H3,(H,12,13)(H,14,15)/t7-,8-/m0/s1
InChIKeyKRNYOVHEKOBTEF-YUMQZZPRSA-N
XLogP-1.86
TPSA96.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 5-1.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S)-2-[[(2S)-2-azaniumyl-3-methylbutanoyl]amino]-3-methylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-azaniumyl-3-methylbutanoyl]amino]-3-methylbutanoate?
The IUPAC name of (2S)-2-[[(2S)-2-azaniumyl-3-methylbutanoyl]amino]-3-methylbutanoate (CID 6997289) is (2S)-2-[[(2S)-2-azaniumyl-3-methylbutanoyl]amino]-3-methylbutanoate.
What is the SMILES notation for (2S)-2-[[(2S)-2-azaniumyl-3-methylbutanoyl]amino]-3-methylbutanoate?
The canonical SMILES for (2S)-2-[[(2S)-2-azaniumyl-3-methylbutanoyl]amino]-3-methylbutanoate is CC(C)[C@H]([NH3+])C(=O)N[C@H](C(=O)[O-])C(C)C.
What is the InChIKey of (2S)-2-[[(2S)-2-azaniumyl-3-methylbutanoyl]amino]-3-methylbutanoate?
The InChIKey is KRNYOVHEKOBTEF-YUMQZZPRSA-N. The full InChI is InChI=1S/C10H20N2O3/c1-5(2)7(11)9(13)12-8(6(3)4)10(14)15/h5-8H,11H2,1-4H3,(H,12,13)(H,14,15)/t7-,8-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-azaniumyl-3-methylbutanoyl]amino]-3-methylbutanoate?
(2S)-2-[[(2S)-2-azaniumyl-3-methylbutanoyl]amino]-3-methylbutanoate has a molecular weight of 216.28 g/mol, XLogP of -1.86, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-azaniumyl-3-methylbutanoyl]amino]-3-methylbutanoate is sourced from PubChem (CID 6997289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).