(2S)-2-[[(2S)-2-azaniumyl-3-methylbutanoyl]amino]-4-methylpentanoate

C11H22N2O3 — CID 6993117

IUPAC(2S)-2-[[(2S)-2-azaniumyl-3-methylbutanoyl]amino]-4-methylpentanoate
SMILESCC(C)C[C@H](NC(=O)[C@@H]([NH3+])C(C)C)C(=O)[O-]
InChIInChI=1S/C11H22N2O3/c1-6(2)5-8(11(15)16)13-10(14)9(12)7(3)4/h6-9H,5,12H2,1-4H3,(H,13,14)(H,15,16)/t8-,9-/m0/s1
InChIKeyXCTHZFGSVQBHBW-IUCAKERBSA-N
MW230.31 g/mol
LogP-1.47
Rot. Bonds6

About (2S)-2-[[(2S)-2-azaniumyl-3-methylbutanoyl]amino]-4-methylpentanoate

(2S)-2-[[(2S)-2-azaniumyl-3-methylbutanoyl]amino]-4-methylpentanoate (PubChem CID 6993117) has the molecular formula C11H22N2O3 and a molecular weight of 230.31 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-azaniumyl-3-methylbutanoyl]amino]-4-methylpentanoate.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-azaniumyl-3-methylbutanoyl]amino]-4-methylpentanoate
PubChem CID6993117
Molecular FormulaC11H22N2O3
Molecular Weight230.31 g/mol
Exact Mass230.16
IUPAC Name(2S)-2-[[(2S)-2-azaniumyl-3-methylbutanoyl]amino]-4-methylpentanoate
SMILESCC(C)C[C@H](NC(=O)[C@@H]([NH3+])C(C)C)C(=O)[O-]
InChIInChI=1S/C11H22N2O3/c1-6(2)5-8(11(15)16)13-10(14)9(12)7(3)4/h6-9H,5,12H2,1-4H3,(H,13,14)(H,15,16)/t8-,9-/m0/s1
InChIKeyXCTHZFGSVQBHBW-IUCAKERBSA-N
XLogP-1.47
TPSA96.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 5-1.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-azaniumyl-3-methylbutanoyl]amino]-4-methylpentanoate?
The IUPAC name of (2S)-2-[[(2S)-2-azaniumyl-3-methylbutanoyl]amino]-4-methylpentanoate (CID 6993117) is (2S)-2-[[(2S)-2-azaniumyl-3-methylbutanoyl]amino]-4-methylpentanoate.
What is the SMILES notation for (2S)-2-[[(2S)-2-azaniumyl-3-methylbutanoyl]amino]-4-methylpentanoate?
The canonical SMILES for (2S)-2-[[(2S)-2-azaniumyl-3-methylbutanoyl]amino]-4-methylpentanoate is CC(C)C[C@H](NC(=O)[C@@H]([NH3+])C(C)C)C(=O)[O-].
What is the InChIKey of (2S)-2-[[(2S)-2-azaniumyl-3-methylbutanoyl]amino]-4-methylpentanoate?
The InChIKey is XCTHZFGSVQBHBW-IUCAKERBSA-N. The full InChI is InChI=1S/C11H22N2O3/c1-6(2)5-8(11(15)16)13-10(14)9(12)7(3)4/h6-9H,5,12H2,1-4H3,(H,13,14)(H,15,16)/t8-,9-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-azaniumyl-3-methylbutanoyl]amino]-4-methylpentanoate?
(2S)-2-[[(2S)-2-azaniumyl-3-methylbutanoyl]amino]-4-methylpentanoate has a molecular weight of 230.31 g/mol, XLogP of -1.47, 6 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]-4-methylpentanoate is sourced from PubChem (CID 6993117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).