2-[[(2R)-2-azaniumyl-3-benzylsulfanylpropanoyl]amino]acetate

C12H16N2O3S — CID 7019042

IUPAC2-[[(2R)-2-azaniumyl-3-benzylsulfanylpropanoyl]amino]acetate
SMILES[NH3+][C@@H](CSCc1ccccc1)C(=O)NCC(=O)[O-]
InChIInChI=1S/C12H16N2O3S/c13-10(12(17)14-6-11(15)16)8-18-7-9-4-2-1-3-5-9/h1-5,10H,6-8,13H2,(H,14,17)(H,15,16)/t10-/m0/s1
InChIKeyJBOHJUDJUVTRCF-JTQLQIEISA-N
MW268.34 g/mol
LogP-1.60
Rot. Bonds7

About 2-[[(2R)-2-azaniumyl-3-benzylsulfanylpropanoyl]amino]acetate

2-[[(2R)-2-azaniumyl-3-benzylsulfanylpropanoyl]amino]acetate (PubChem CID 7019042) has the molecular formula C12H16N2O3S and a molecular weight of 268.34 g/mol. Its IUPAC name is 2-[[(2R)-2-azaniumyl-3-benzylsulfanylpropanoyl]amino]acetate.

Molecular Properties

Compound Name2-[[(2R)-2-azaniumyl-3-benzylsulfanylpropanoyl]amino]acetate
PubChem CID7019042
Molecular FormulaC12H16N2O3S
Molecular Weight268.34 g/mol
Exact Mass268.09
IUPAC Name2-[[(2R)-2-azaniumyl-3-benzylsulfanylpropanoyl]amino]acetate
SMILES[NH3+][C@@H](CSCc1ccccc1)C(=O)NCC(=O)[O-]
InChIInChI=1S/C12H16N2O3S/c13-10(12(17)14-6-11(15)16)8-18-7-9-4-2-1-3-5-9/h1-5,10H,6-8,13H2,(H,14,17)(H,15,16)/t10-/m0/s1
InChIKeyJBOHJUDJUVTRCF-JTQLQIEISA-N
XLogP-1.60
TPSA96.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 5-1.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Betiatide
CID 185457
Phe-Met
CID 7010506
Methionylphenylalanine
CID 100048
FM zwitterion
CID 7010505
Alanine, (S-triphenylmethyl)-L-cysteinyl-, DL-
CID 98427
Benzylmercapturic acid
CID 107816
L-methionyl-L-phenylalanine
CID 6992350
(R)-2-(2-amino-3-(tritylthio)propanamido)acetic acid
CID 21117270
(R)-3-(4-iodobenzylthio)-2-((S)-3-mercapto-2-methylpropanamido)propanoic acid
CID 9803222
(2R)-3-(1-(4-isopropylphenyl)butylthio)-2-((S)-3-mercapto-2-methylpropanamido)propanoic acid
CID 21967881
(R)-3-(4-fluorobenzylthio)-2-((S)-3-mercapto-2-methylpropanamido)propanoic acid
CID 44581551
(R)-2-((S)-3-mercapto-2-methylpropanamido)-3-(4-methylbenzylthio)propanoic acid
CID 44581554

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-2-azaniumyl-3-benzylsulfanylpropanoyl]amino]acetate?
The IUPAC name of 2-[[(2R)-2-azaniumyl-3-benzylsulfanylpropanoyl]amino]acetate (CID 7019042) is 2-[[(2R)-2-azaniumyl-3-benzylsulfanylpropanoyl]amino]acetate.
What is the SMILES notation for 2-[[(2R)-2-azaniumyl-3-benzylsulfanylpropanoyl]amino]acetate?
The canonical SMILES for 2-[[(2R)-2-azaniumyl-3-benzylsulfanylpropanoyl]amino]acetate is [NH3+][C@@H](CSCc1ccccc1)C(=O)NCC(=O)[O-].
What is the InChIKey of 2-[[(2R)-2-azaniumyl-3-benzylsulfanylpropanoyl]amino]acetate?
The InChIKey is JBOHJUDJUVTRCF-JTQLQIEISA-N. The full InChI is InChI=1S/C12H16N2O3S/c13-10(12(17)14-6-11(15)16)8-18-7-9-4-2-1-3-5-9/h1-5,10H,6-8,13H2,(H,14,17)(H,15,16)/t10-/m0/s1.
What are the key properties of 2-[[(2R)-2-azaniumyl-3-benzylsulfanylpropanoyl]amino]acetate?
2-[[(2R)-2-azaniumyl-3-benzylsulfanylpropanoyl]amino]acetate has a molecular weight of 268.34 g/mol, XLogP of -1.60, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-2-azaniumyl-3-benzylsulfanylpropanoyl]amino]acetate is sourced from PubChem (CID 7019042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).