(2S)-2-[[(2S)-2-azaniumylpropanoyl]amino]-3-methylbutanoate

C8H16N2O3 — CID 6992383

IUPAC(2S)-2-[[(2S)-2-azaniumylpropanoyl]amino]-3-methylbutanoate
SMILESCC(C)[C@H](NC(=O)[C@H](C)[NH3+])C(=O)[O-]
InChIInChI=1S/C8H16N2O3/c1-4(2)6(8(12)13)10-7(11)5(3)9/h4-6H,9H2,1-3H3,(H,10,11)(H,12,13)/t5-,6-/m0/s1
InChIKeyLIWMQSWFLXEGMA-WDSKDSINSA-N
MW188.23 g/mol
LogP-2.49
Rot. Bonds4

About (2S)-2-[[(2S)-2-azaniumylpropanoyl]amino]-3-methylbutanoate

(2S)-2-[[(2S)-2-azaniumylpropanoyl]amino]-3-methylbutanoate (PubChem CID 6992383) has the molecular formula C8H16N2O3 and a molecular weight of 188.23 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-azaniumylpropanoyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-azaniumylpropanoyl]amino]-3-methylbutanoate
PubChem CID6992383
Molecular FormulaC8H16N2O3
Molecular Weight188.23 g/mol
Exact Mass188.12
IUPAC Name(2S)-2-[[(2S)-2-azaniumylpropanoyl]amino]-3-methylbutanoate
SMILESCC(C)[C@H](NC(=O)[C@H](C)[NH3+])C(=O)[O-]
InChIInChI=1S/C8H16N2O3/c1-4(2)6(8(12)13)10-7(11)5(3)9/h4-6H,9H2,1-3H3,(H,10,11)(H,12,13)/t5-,6-/m0/s1
InChIKeyLIWMQSWFLXEGMA-WDSKDSINSA-N
XLogP-2.49
TPSA96.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.23
LogP ≤ 5-2.49
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-azaniumylpropanoyl]amino]-3-methylbutanoate?
The IUPAC name of (2S)-2-[[(2S)-2-azaniumylpropanoyl]amino]-3-methylbutanoate (CID 6992383) is (2S)-2-[[(2S)-2-azaniumylpropanoyl]amino]-3-methylbutanoate.
What is the SMILES notation for (2S)-2-[[(2S)-2-azaniumylpropanoyl]amino]-3-methylbutanoate?
The canonical SMILES for (2S)-2-[[(2S)-2-azaniumylpropanoyl]amino]-3-methylbutanoate is CC(C)[C@H](NC(=O)[C@H](C)[NH3+])C(=O)[O-].
What is the InChIKey of (2S)-2-[[(2S)-2-azaniumylpropanoyl]amino]-3-methylbutanoate?
The InChIKey is LIWMQSWFLXEGMA-WDSKDSINSA-N. The full InChI is InChI=1S/C8H16N2O3/c1-4(2)6(8(12)13)10-7(11)5(3)9/h4-6H,9H2,1-3H3,(H,10,11)(H,12,13)/t5-,6-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-azaniumylpropanoyl]amino]-3-methylbutanoate?
(2S)-2-[[(2S)-2-azaniumylpropanoyl]amino]-3-methylbutanoate has a molecular weight of 188.23 g/mol, XLogP of -2.49, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-azaniumylpropanoyl]amino]-3-methylbutanoate is sourced from PubChem (CID 6992383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).