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

C12H16N2O3 — CID 6992394

IUPAC(2S)-2-[[(2S)-2-azaniumylpropanoyl]amino]-3-phenylpropanoate
SMILESC[C@H]([NH3+])C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-]
InChIInChI=1S/C12H16N2O3/c1-8(13)11(15)14-10(12(16)17)7-9-5-3-2-4-6-9/h2-6,8,10H,7,13H2,1H3,(H,14,15)(H,16,17)/t8-,10-/m0/s1
InChIKeyOMNVYXHOSHNURL-WPRPVWTQSA-N
MW236.27 g/mol
LogP-1.91
Rot. Bonds5

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

(2S)-2-[[(2S)-2-azaniumylpropanoyl]amino]-3-phenylpropanoate (PubChem CID 6992394) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-azaniumylpropanoyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-azaniumylpropanoyl]amino]-3-phenylpropanoate
PubChem CID6992394
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Name(2S)-2-[[(2S)-2-azaniumylpropanoyl]amino]-3-phenylpropanoate
SMILESC[C@H]([NH3+])C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-]
InChIInChI=1S/C12H16N2O3/c1-8(13)11(15)14-10(12(16)17)7-9-5-3-2-4-6-9/h2-6,8,10H,7,13H2,1H3,(H,14,15)(H,16,17)/t8-,10-/m0/s1
InChIKeyOMNVYXHOSHNURL-WPRPVWTQSA-N
XLogP-1.91
TPSA96.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 5-1.91
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-phenylpropanoate?
The IUPAC name of (2S)-2-[[(2S)-2-azaniumylpropanoyl]amino]-3-phenylpropanoate (CID 6992394) is (2S)-2-[[(2S)-2-azaniumylpropanoyl]amino]-3-phenylpropanoate.
What is the SMILES notation for (2S)-2-[[(2S)-2-azaniumylpropanoyl]amino]-3-phenylpropanoate?
The canonical SMILES for (2S)-2-[[(2S)-2-azaniumylpropanoyl]amino]-3-phenylpropanoate is C[C@H]([NH3+])C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-].
What is the InChIKey of (2S)-2-[[(2S)-2-azaniumylpropanoyl]amino]-3-phenylpropanoate?
The InChIKey is OMNVYXHOSHNURL-WPRPVWTQSA-N. The full InChI is InChI=1S/C12H16N2O3/c1-8(13)11(15)14-10(12(16)17)7-9-5-3-2-4-6-9/h2-6,8,10H,7,13H2,1H3,(H,14,15)(H,16,17)/t8-,10-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-azaniumylpropanoyl]amino]-3-phenylpropanoate?
(2S)-2-[[(2S)-2-azaniumylpropanoyl]amino]-3-phenylpropanoate has a molecular weight of 236.27 g/mol, XLogP of -1.91, 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-azaniumylpropanoyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 6992394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).