(2S)-2-amino-3-[(4-tert-butylphenyl)sulfonylamino]butanedioic acid

C14H20N2O6S — CID 134135313

IUPAC(2S)-2-amino-3-[(4-tert-butylphenyl)sulfonylamino]butanedioic acid
SMILESCC(C)(C)c1ccc(S(=O)(=O)NC(C(=O)O)[C@H](N)C(=O)O)cc1
InChIInChI=1S/C14H20N2O6S/c1-14(2,3)8-4-6-9(7-5-8)23(21,22)16-11(13(19)20)10(15)12(17)18/h4-7,10-11,16H,15H2,1-3H3,(H,17,18)(H,19,20)/t10-,11?/m0/s1
InChIKeyIMXJYHXRJLEZMJ-VUWPPUDQSA-N
MW344.39 g/mol
LogP0.13
Rot. Bonds6

About (2S)-2-amino-3-[(4-tert-butylphenyl)sulfonylamino]butanedioic acid

(2S)-2-amino-3-[(4-tert-butylphenyl)sulfonylamino]butanedioic acid (PubChem CID 134135313) has the molecular formula C14H20N2O6S and a molecular weight of 344.39 g/mol. Its IUPAC name is (2S)-2-amino-3-[(4-tert-butylphenyl)sulfonylamino]butanedioic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[(4-tert-butylphenyl)sulfonylamino]butanedioic acid
PubChem CID134135313
Molecular FormulaC14H20N2O6S
Molecular Weight344.39 g/mol
Exact Mass344.10
IUPAC Name(2S)-2-amino-3-[(4-tert-butylphenyl)sulfonylamino]butanedioic acid
SMILESCC(C)(C)c1ccc(S(=O)(=O)NC(C(=O)O)[C@H](N)C(=O)O)cc1
InChIInChI=1S/C14H20N2O6S/c1-14(2,3)8-4-6-9(7-5-8)23(21,22)16-11(13(19)20)10(15)12(17)18/h4-7,10-11,16H,15H2,1-3H3,(H,17,18)(H,19,20)/t10-,11?/m0/s1
InChIKeyIMXJYHXRJLEZMJ-VUWPPUDQSA-N
XLogP0.13
TPSA146.79 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 50.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-amino-3-[(4-fluorophenyl)sulfonylamino]butanedioic acid
CID 134157558
(2R)-2-[(4-tert-butylphenyl)sulfonylamino]-4-hydroxybutanoic acid
CID 104933793
(2S)-2-[(4-tert-butylphenyl)sulfonylamino]butanoic acid
CID 42255460
(2S)-2-amino-3-[(2-methylphenyl)sulfonylamino]butanedioic acid
CID 134149212
methyl (2S)-2-[(4-tert-butylphenyl)sulfonylamino]propanoate
CID 87040237
methyl 2-[(4-tert-butylphenyl)sulfonylamino]propanoate
CID 60626142
(2R)-2-[(4-tert-butylphenyl)sulfonylamino]pentanoic acid
CID 93252469
3-amino-3-(4-tert-butylphenyl)-2-(methylamino)propanoic acid
CID 116946848
3-methyl-2-[[4-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid
CID 43091494
(2S)-2-[(4-tert-butylphenyl)sulfonylamino]-3-phenylpropanoic acid
CID 1190229
(2S)-2-[(4-tert-butylphenyl)sulfonylamino]-4-methylsulfanylbutanoic acid
CID 35767120
4-tert-butyl-N-(3-methylbutan-2-yl)benzenesulfonamide
CID 42999390

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[(4-tert-butylphenyl)sulfonylamino]butanedioic acid?
The IUPAC name of (2S)-2-amino-3-[(4-tert-butylphenyl)sulfonylamino]butanedioic acid (CID 134135313) is (2S)-2-amino-3-[(4-tert-butylphenyl)sulfonylamino]butanedioic acid.
What is the SMILES notation for (2S)-2-amino-3-[(4-tert-butylphenyl)sulfonylamino]butanedioic acid?
The canonical SMILES for (2S)-2-amino-3-[(4-tert-butylphenyl)sulfonylamino]butanedioic acid is CC(C)(C)c1ccc(S(=O)(=O)NC(C(=O)O)[C@H](N)C(=O)O)cc1.
What is the InChIKey of (2S)-2-amino-3-[(4-tert-butylphenyl)sulfonylamino]butanedioic acid?
The InChIKey is IMXJYHXRJLEZMJ-VUWPPUDQSA-N. The full InChI is InChI=1S/C14H20N2O6S/c1-14(2,3)8-4-6-9(7-5-8)23(21,22)16-11(13(19)20)10(15)12(17)18/h4-7,10-11,16H,15H2,1-3H3,(H,17,18)(H,19,20)/t10-,11?/m0/s1.
What are the key properties of (2S)-2-amino-3-[(4-tert-butylphenyl)sulfonylamino]butanedioic acid?
(2S)-2-amino-3-[(4-tert-butylphenyl)sulfonylamino]butanedioic acid has a molecular weight of 344.39 g/mol, XLogP of 0.13, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[(4-tert-butylphenyl)sulfonylamino]butanedioic acid is sourced from PubChem (CID 134135313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).