(2S)-2-[[(2S)-2-azaniumyl-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoate

C14H20N2O3S — CID 7010505

IUPAC(2S)-2-[[(2S)-2-azaniumyl-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoate
SMILESCSCC[C@H](NC(=O)[C@@H]([NH3+])Cc1ccccc1)C(=O)[O-]
InChIInChI=1S/C14H20N2O3S/c1-20-8-7-12(14(18)19)16-13(17)11(15)9-10-5-3-2-4-6-10/h2-6,11-12H,7-9,15H2,1H3,(H,16,17)(H,18,19)/t11-,12-/m0/s1
InChIKeyPYOHODCEOHCZBM-RYUDHWBXSA-N
MW296.39 g/mol
LogP-1.17
Rot. Bonds8

About (2S)-2-[[(2S)-2-azaniumyl-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoate

(2S)-2-[[(2S)-2-azaniumyl-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoate (PubChem CID 7010505) has the molecular formula C14H20N2O3S and a molecular weight of 296.39 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-azaniumyl-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-azaniumyl-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoate
PubChem CID7010505
Molecular FormulaC14H20N2O3S
Molecular Weight296.39 g/mol
Exact Mass296.12
IUPAC Name(2S)-2-[[(2S)-2-azaniumyl-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoate
SMILESCSCC[C@H](NC(=O)[C@@H]([NH3+])Cc1ccccc1)C(=O)[O-]
InChIInChI=1S/C14H20N2O3S/c1-20-8-7-12(14(18)19)16-13(17)11(15)9-10-5-3-2-4-6-10/h2-6,11-12H,7-9,15H2,1H3,(H,16,17)(H,18,19)/t11-,12-/m0/s1
InChIKeyPYOHODCEOHCZBM-RYUDHWBXSA-N
XLogP-1.17
TPSA96.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 5-1.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-azaniumyl-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoate?
The IUPAC name of (2S)-2-[[(2S)-2-azaniumyl-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoate (CID 7010505) is (2S)-2-[[(2S)-2-azaniumyl-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoate.
What is the SMILES notation for (2S)-2-[[(2S)-2-azaniumyl-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoate?
The canonical SMILES for (2S)-2-[[(2S)-2-azaniumyl-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoate is CSCC[C@H](NC(=O)[C@@H]([NH3+])Cc1ccccc1)C(=O)[O-].
What is the InChIKey of (2S)-2-[[(2S)-2-azaniumyl-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoate?
The InChIKey is PYOHODCEOHCZBM-RYUDHWBXSA-N. The full InChI is InChI=1S/C14H20N2O3S/c1-20-8-7-12(14(18)19)16-13(17)11(15)9-10-5-3-2-4-6-10/h2-6,11-12H,7-9,15H2,1H3,(H,16,17)(H,18,19)/t11-,12-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-azaniumyl-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoate?
(2S)-2-[[(2S)-2-azaniumyl-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoate has a molecular weight of 296.39 g/mol, XLogP of -1.17, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-azaniumyl-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 7010505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).