(2R)-2-[[(2R)-2-hydroxy-3-(2,4,6-trimethyl-N-methylsulfonylanilino)propyl]amino]butanoic acid

C17H28N2O5S — CID 27371000

IUPAC(2R)-2-[[(2R)-2-hydroxy-3-(2,4,6-trimethyl-N-methylsulfonylanilino)propyl]amino]butanoic acid
SMILESCC[C@@H](NC[C@@H](O)CN(c1c(C)cc(C)cc1C)S(C)(=O)=O)C(=O)O
InChIInChI=1S/C17H28N2O5S/c1-6-15(17(21)22)18-9-14(20)10-19(25(5,23)24)16-12(3)7-11(2)8-13(16)4/h7-8,14-15,18,20H,6,9-10H2,1-5H3,(H,21,22)/t14-,15-/m1/s1
InChIKeyNLLCXQCZLUXLPZ-HUUCEWRRSA-N
MW372.49 g/mol
LogP1.19
Rot. Bonds9

About (2R)-2-[[(2R)-2-hydroxy-3-(2,4,6-trimethyl-N-methylsulfonylanilino)propyl]amino]butanoic acid

(2R)-2-[[(2R)-2-hydroxy-3-(2,4,6-trimethyl-N-methylsulfonylanilino)propyl]amino]butanoic acid (PubChem CID 27371000) has the molecular formula C17H28N2O5S and a molecular weight of 372.49 g/mol. Its IUPAC name is (2R)-2-[[(2R)-2-hydroxy-3-(2,4,6-trimethyl-N-methylsulfonylanilino)propyl]amino]butanoic acid.

Molecular Properties

Compound Name(2R)-2-[[(2R)-2-hydroxy-3-(2,4,6-trimethyl-N-methylsulfonylanilino)propyl]amino]butanoic acid
PubChem CID27371000
Molecular FormulaC17H28N2O5S
Molecular Weight372.49 g/mol
Exact Mass372.17
IUPAC Name(2R)-2-[[(2R)-2-hydroxy-3-(2,4,6-trimethyl-N-methylsulfonylanilino)propyl]amino]butanoic acid
SMILESCC[C@@H](NC[C@@H](O)CN(c1c(C)cc(C)cc1C)S(C)(=O)=O)C(=O)O
InChIInChI=1S/C17H28N2O5S/c1-6-15(17(21)22)18-9-14(20)10-19(25(5,23)24)16-12(3)7-11(2)8-13(16)4/h7-8,14-15,18,20H,6,9-10H2,1-5H3,(H,21,22)/t14-,15-/m1/s1
InChIKeyNLLCXQCZLUXLPZ-HUUCEWRRSA-N
XLogP1.19
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 51.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2R)-2-hydroxy-3-(2,4,6-trimethyl-N-methylsulfonylanilino)propyl]amino]butanoic acid?
The IUPAC name of (2R)-2-[[(2R)-2-hydroxy-3-(2,4,6-trimethyl-N-methylsulfonylanilino)propyl]amino]butanoic acid (CID 27371000) is (2R)-2-[[(2R)-2-hydroxy-3-(2,4,6-trimethyl-N-methylsulfonylanilino)propyl]amino]butanoic acid.
What is the SMILES notation for (2R)-2-[[(2R)-2-hydroxy-3-(2,4,6-trimethyl-N-methylsulfonylanilino)propyl]amino]butanoic acid?
The canonical SMILES for (2R)-2-[[(2R)-2-hydroxy-3-(2,4,6-trimethyl-N-methylsulfonylanilino)propyl]amino]butanoic acid is CC[C@@H](NC[C@@H](O)CN(c1c(C)cc(C)cc1C)S(C)(=O)=O)C(=O)O.
What is the InChIKey of (2R)-2-[[(2R)-2-hydroxy-3-(2,4,6-trimethyl-N-methylsulfonylanilino)propyl]amino]butanoic acid?
The InChIKey is NLLCXQCZLUXLPZ-HUUCEWRRSA-N. The full InChI is InChI=1S/C17H28N2O5S/c1-6-15(17(21)22)18-9-14(20)10-19(25(5,23)24)16-12(3)7-11(2)8-13(16)4/h7-8,14-15,18,20H,6,9-10H2,1-5H3,(H,21,22)/t14-,15-/m1/s1.
What are the key properties of (2R)-2-[[(2R)-2-hydroxy-3-(2,4,6-trimethyl-N-methylsulfonylanilino)propyl]amino]butanoic acid?
(2R)-2-[[(2R)-2-hydroxy-3-(2,4,6-trimethyl-N-methylsulfonylanilino)propyl]amino]butanoic acid has a molecular weight of 372.49 g/mol, XLogP of 1.19, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(2R)-2-hydroxy-3-(2,4,6-trimethyl-N-methylsulfonylanilino)propyl]amino]butanoic acid is sourced from PubChem (CID 27371000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).