(2S)-2-[[(2S)-2-azaniumyl-3-phenylpropanoyl]amino]-3-phenylpropanoate

C18H20N2O3 — CID 6993089

IUPAC(2S)-2-[[(2S)-2-azaniumyl-3-phenylpropanoyl]amino]-3-phenylpropanoate
SMILES[NH3+][C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-]
InChIInChI=1S/C18H20N2O3/c19-15(11-13-7-3-1-4-8-13)17(21)20-16(18(22)23)12-14-9-5-2-6-10-14/h1-10,15-16H,11-12,19H2,(H,20,21)(H,22,23)/t15-,16-/m0/s1
InChIKeyGKZIWHRNKRBEOH-HOTGVXAUSA-N
MW312.37 g/mol
LogP-0.68
Rot. Bonds7

About (2S)-2-[[(2S)-2-azaniumyl-3-phenylpropanoyl]amino]-3-phenylpropanoate

(2S)-2-[[(2S)-2-azaniumyl-3-phenylpropanoyl]amino]-3-phenylpropanoate (PubChem CID 6993089) has the molecular formula C18H20N2O3 and a molecular weight of 312.37 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-azaniumyl-3-phenylpropanoyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-azaniumyl-3-phenylpropanoyl]amino]-3-phenylpropanoate
PubChem CID6993089
Molecular FormulaC18H20N2O3
Molecular Weight312.37 g/mol
Exact Mass312.15
IUPAC Name(2S)-2-[[(2S)-2-azaniumyl-3-phenylpropanoyl]amino]-3-phenylpropanoate
SMILES[NH3+][C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-]
InChIInChI=1S/C18H20N2O3/c19-15(11-13-7-3-1-4-8-13)17(21)20-16(18(22)23)12-14-9-5-2-6-10-14/h1-10,15-16H,11-12,19H2,(H,20,21)(H,22,23)/t15-,16-/m0/s1
InChIKeyGKZIWHRNKRBEOH-HOTGVXAUSA-N
XLogP-0.68
TPSA96.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 5-0.68
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-phenylpropanoyl]amino]-3-phenylpropanoate?
The IUPAC name of (2S)-2-[[(2S)-2-azaniumyl-3-phenylpropanoyl]amino]-3-phenylpropanoate (CID 6993089) is (2S)-2-[[(2S)-2-azaniumyl-3-phenylpropanoyl]amino]-3-phenylpropanoate.
What is the SMILES notation for (2S)-2-[[(2S)-2-azaniumyl-3-phenylpropanoyl]amino]-3-phenylpropanoate?
The canonical SMILES for (2S)-2-[[(2S)-2-azaniumyl-3-phenylpropanoyl]amino]-3-phenylpropanoate is [NH3+][C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-].
What is the InChIKey of (2S)-2-[[(2S)-2-azaniumyl-3-phenylpropanoyl]amino]-3-phenylpropanoate?
The InChIKey is GKZIWHRNKRBEOH-HOTGVXAUSA-N. The full InChI is InChI=1S/C18H20N2O3/c19-15(11-13-7-3-1-4-8-13)17(21)20-16(18(22)23)12-14-9-5-2-6-10-14/h1-10,15-16H,11-12,19H2,(H,20,21)(H,22,23)/t15-,16-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-azaniumyl-3-phenylpropanoyl]amino]-3-phenylpropanoate?
(2S)-2-[[(2S)-2-azaniumyl-3-phenylpropanoyl]amino]-3-phenylpropanoate has a molecular weight of 312.37 g/mol, XLogP of -0.68, 7 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-phenylpropanoyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 6993089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).