2-amino-1-[(2S,3R)-3-amino-2-hydroxy-4-(4-methylsulfonylphenyl)butanoyl]cyclobutane-1-carboxylic acid

C16H22N2O6S — CID 67862829

IUPAC2-amino-1-[(2S,3R)-3-amino-2-hydroxy-4-(4-methylsulfonylphenyl)butanoyl]cyclobutane-1-carboxylic acid
SMILESCS(=O)(=O)c1ccc(C[C@@H](N)[C@H](O)C(=O)C2(C(=O)O)CCC2N)cc1
InChIInChI=1S/C16H22N2O6S/c1-25(23,24)10-4-2-9(3-5-10)8-11(17)13(19)14(20)16(15(21)22)7-6-12(16)18/h2-5,11-13,19H,6-8,17-18H2,1H3,(H,21,22)/t11-,12?,13+,16?/m1/s1
InChIKeyZPBPGPPUTUIJIO-ZMDMRTEPSA-N
MW370.43 g/mol
LogP-0.92
Rot. Bonds7

About 2-amino-1-[(2S,3R)-3-amino-2-hydroxy-4-(4-methylsulfonylphenyl)butanoyl]cyclobutane-1-carboxylic acid

2-amino-1-[(2S,3R)-3-amino-2-hydroxy-4-(4-methylsulfonylphenyl)butanoyl]cyclobutane-1-carboxylic acid (PubChem CID 67862829) has the molecular formula C16H22N2O6S and a molecular weight of 370.43 g/mol. Its IUPAC name is 2-amino-1-[(2S,3R)-3-amino-2-hydroxy-4-(4-methylsulfonylphenyl)butanoyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name2-amino-1-[(2S,3R)-3-amino-2-hydroxy-4-(4-methylsulfonylphenyl)butanoyl]cyclobutane-1-carboxylic acid
PubChem CID67862829
Molecular FormulaC16H22N2O6S
Molecular Weight370.43 g/mol
Exact Mass370.12
IUPAC Name2-amino-1-[(2S,3R)-3-amino-2-hydroxy-4-(4-methylsulfonylphenyl)butanoyl]cyclobutane-1-carboxylic acid
SMILESCS(=O)(=O)c1ccc(C[C@@H](N)[C@H](O)C(=O)C2(C(=O)O)CCC2N)cc1
InChIInChI=1S/C16H22N2O6S/c1-25(23,24)10-4-2-9(3-5-10)8-11(17)13(19)14(20)16(15(21)22)7-6-12(16)18/h2-5,11-13,19H,6-8,17-18H2,1H3,(H,21,22)/t11-,12?,13+,16?/m1/s1
InChIKeyZPBPGPPUTUIJIO-ZMDMRTEPSA-N
XLogP-0.92
TPSA160.78 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 5-0.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[(2S,3R)-3-amino-2-hydroxy-4-(4-methylsulfonylphenyl)butanoyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 2-amino-1-[(2S,3R)-3-amino-2-hydroxy-4-(4-methylsulfonylphenyl)butanoyl]cyclobutane-1-carboxylic acid (CID 67862829) is 2-amino-1-[(2S,3R)-3-amino-2-hydroxy-4-(4-methylsulfonylphenyl)butanoyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 2-amino-1-[(2S,3R)-3-amino-2-hydroxy-4-(4-methylsulfonylphenyl)butanoyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 2-amino-1-[(2S,3R)-3-amino-2-hydroxy-4-(4-methylsulfonylphenyl)butanoyl]cyclobutane-1-carboxylic acid is CS(=O)(=O)c1ccc(C[C@@H](N)[C@H](O)C(=O)C2(C(=O)O)CCC2N)cc1.
What is the InChIKey of 2-amino-1-[(2S,3R)-3-amino-2-hydroxy-4-(4-methylsulfonylphenyl)butanoyl]cyclobutane-1-carboxylic acid?
The InChIKey is ZPBPGPPUTUIJIO-ZMDMRTEPSA-N. The full InChI is InChI=1S/C16H22N2O6S/c1-25(23,24)10-4-2-9(3-5-10)8-11(17)13(19)14(20)16(15(21)22)7-6-12(16)18/h2-5,11-13,19H,6-8,17-18H2,1H3,(H,21,22)/t11-,12?,13+,16?/m1/s1.
What are the key properties of 2-amino-1-[(2S,3R)-3-amino-2-hydroxy-4-(4-methylsulfonylphenyl)butanoyl]cyclobutane-1-carboxylic acid?
2-amino-1-[(2S,3R)-3-amino-2-hydroxy-4-(4-methylsulfonylphenyl)butanoyl]cyclobutane-1-carboxylic acid has a molecular weight of 370.43 g/mol, XLogP of -0.92, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[(2S,3R)-3-amino-2-hydroxy-4-(4-methylsulfonylphenyl)butanoyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 67862829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).