(2R)-2-[[(2R)-2-azaniumyl-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoate

C14H20N2O3S — CID 36688527

IUPAC(2R)-2-[[(2R)-2-azaniumyl-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoate
SMILESCSCC[C@@H]([NH3+])C(=O)N[C@H](Cc1ccccc1)C(=O)[O-]
InChIInChI=1S/C14H20N2O3S/c1-20-8-7-11(15)13(17)16-12(14(18)19)9-10-5-3-2-4-6-10/h2-6,11-12H,7-9,15H2,1H3,(H,16,17)(H,18,19)/t11-,12-/m1/s1
InChIKeyHGCNKOLVKRAVHD-VXGBXAGGSA-N
MW296.39 g/mol
LogP-1.17
Rot. Bonds8

About (2R)-2-[[(2R)-2-azaniumyl-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoate

(2R)-2-[[(2R)-2-azaniumyl-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoate (PubChem CID 36688527) has the molecular formula C14H20N2O3S and a molecular weight of 296.39 g/mol. Its IUPAC name is (2R)-2-[[(2R)-2-azaniumyl-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Name(2R)-2-[[(2R)-2-azaniumyl-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoate
PubChem CID36688527
Molecular FormulaC14H20N2O3S
Molecular Weight296.39 g/mol
Exact Mass296.12
IUPAC Name(2R)-2-[[(2R)-2-azaniumyl-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoate
SMILESCSCC[C@@H]([NH3+])C(=O)N[C@H](Cc1ccccc1)C(=O)[O-]
InChIInChI=1S/C14H20N2O3S/c1-20-8-7-11(15)13(17)16-12(14(18)19)9-10-5-3-2-4-6-10/h2-6,11-12H,7-9,15H2,1H3,(H,16,17)(H,18,19)/t11-,12-/m1/s1
InChIKeyHGCNKOLVKRAVHD-VXGBXAGGSA-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

Analyze (2R)-2-[[(2R)-2-azaniumyl-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoate with MolForge

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Related Compounds

(2S)-2-[[(2R)-2-acetamido-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoate
CID 2282617
(2R)-2-azaniumyl-4-methylsulfanylbutanoate;(2S)-2-azaniumyl-3-phenylpropanoate
CID 139060676
(2S)-2-[[(2R)-2-azaniumyl-4-methylpentanoyl]amino]-3-phenylpropanoate
CID 6992311
(2S)-2-[[(2R)-2-benzamido-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoate
CID 2282514
(2S)-2-[[(2S)-2-[[(2S)-2-azaniumyl-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate
CID 7408572
(2S)-2-[[(2S)-2-azaniumyl-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoate
CID 7021872
methyl 2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoate
CID 61259254
2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid
CID 78985510
[(2S)-1-[[(1S)-1-carboxy-2-[4-hydroxy-3-(trifluoromethyl)phenyl]ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]azanium acetate
CID 165016145
2-[(2-formamido-4-methylsulfanylbutanoyl)amino]-3-phenylpropanoic acid
CID 4365
(2S)-2-[[(2R)-2-benzamido-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid
CID 2282515
(2R)-2-[[(2R)-2-benzamido-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid
CID 2282517

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2R)-2-azaniumyl-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoate?
The IUPAC name of (2R)-2-[[(2R)-2-azaniumyl-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoate (CID 36688527) is (2R)-2-[[(2R)-2-azaniumyl-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoate.
What is the SMILES notation for (2R)-2-[[(2R)-2-azaniumyl-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoate?
The canonical SMILES for (2R)-2-[[(2R)-2-azaniumyl-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoate is CSCC[C@@H]([NH3+])C(=O)N[C@H](Cc1ccccc1)C(=O)[O-].
What is the InChIKey of (2R)-2-[[(2R)-2-azaniumyl-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoate?
The InChIKey is HGCNKOLVKRAVHD-VXGBXAGGSA-N. The full InChI is InChI=1S/C14H20N2O3S/c1-20-8-7-11(15)13(17)16-12(14(18)19)9-10-5-3-2-4-6-10/h2-6,11-12H,7-9,15H2,1H3,(H,16,17)(H,18,19)/t11-,12-/m1/s1.
What are the key properties of (2R)-2-[[(2R)-2-azaniumyl-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoate?
(2R)-2-[[(2R)-2-azaniumyl-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoate 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 (2R)-2-[[(2R)-2-azaniumyl-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 36688527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).