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

C14H20N2O3 — CID 6993119

IUPAC(2S)-2-[[(2S)-2-azaniumyl-3-methylbutanoyl]amino]-3-phenylpropanoate
SMILESCC(C)[C@H]([NH3+])C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-]
InChIInChI=1S/C14H20N2O3/c1-9(2)12(15)13(17)16-11(14(18)19)8-10-6-4-3-5-7-10/h3-7,9,11-12H,8,15H2,1-2H3,(H,16,17)(H,18,19)/t11-,12-/m0/s1
InChIKeyGJNDXQBALKCYSZ-RYUDHWBXSA-N
MW264.32 g/mol
LogP-1.27
Rot. Bonds6

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

(2S)-2-[[(2S)-2-azaniumyl-3-methylbutanoyl]amino]-3-phenylpropanoate (PubChem CID 6993119) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-azaniumyl-3-methylbutanoyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-azaniumyl-3-methylbutanoyl]amino]-3-phenylpropanoate
PubChem CID6993119
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC Name(2S)-2-[[(2S)-2-azaniumyl-3-methylbutanoyl]amino]-3-phenylpropanoate
SMILESCC(C)[C@H]([NH3+])C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-]
InChIInChI=1S/C14H20N2O3/c1-9(2)12(15)13(17)16-11(14(18)19)8-10-6-4-3-5-7-10/h3-7,9,11-12H,8,15H2,1-2H3,(H,16,17)(H,18,19)/t11-,12-/m0/s1
InChIKeyGJNDXQBALKCYSZ-RYUDHWBXSA-N
XLogP-1.27
TPSA96.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 5-1.27
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]-3-phenylpropanoate?
The IUPAC name of (2S)-2-[[(2S)-2-azaniumyl-3-methylbutanoyl]amino]-3-phenylpropanoate (CID 6993119) is (2S)-2-[[(2S)-2-azaniumyl-3-methylbutanoyl]amino]-3-phenylpropanoate.
What is the SMILES notation for (2S)-2-[[(2S)-2-azaniumyl-3-methylbutanoyl]amino]-3-phenylpropanoate?
The canonical SMILES for (2S)-2-[[(2S)-2-azaniumyl-3-methylbutanoyl]amino]-3-phenylpropanoate is CC(C)[C@H]([NH3+])C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-].
What is the InChIKey of (2S)-2-[[(2S)-2-azaniumyl-3-methylbutanoyl]amino]-3-phenylpropanoate?
The InChIKey is GJNDXQBALKCYSZ-RYUDHWBXSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-9(2)12(15)13(17)16-11(14(18)19)8-10-6-4-3-5-7-10/h3-7,9,11-12H,8,15H2,1-2H3,(H,16,17)(H,18,19)/t11-,12-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-azaniumyl-3-methylbutanoyl]amino]-3-phenylpropanoate?
(2S)-2-[[(2S)-2-azaniumyl-3-methylbutanoyl]amino]-3-phenylpropanoate has a molecular weight of 264.32 g/mol, XLogP of -1.27, 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]-3-phenylpropanoate is sourced from PubChem (CID 6993119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).