(2S)-3-(carboxymethylsulfanyl)-2-[(4-methylphenyl)sulfonylamino]propanoic acid

C12H15NO6S2 — CID 2298857

IUPAC(2S)-3-(carboxymethylsulfanyl)-2-[(4-methylphenyl)sulfonylamino]propanoic acid
SMILESCc1ccc(S(=O)(=O)N[C@H](CSCC(=O)O)C(=O)O)cc1
InChIInChI=1S/C12H15NO6S2/c1-8-2-4-9(5-3-8)21(18,19)13-10(12(16)17)6-20-7-11(14)15/h2-5,10,13H,6-7H2,1H3,(H,14,15)(H,16,17)/t10-/m1/s1
InChIKeyCRMPEPZYWLJTPR-SNVBAGLBSA-N
MW333.39 g/mol
LogP0.54
Rot. Bonds8

About (2S)-3-(carboxymethylsulfanyl)-2-[(4-methylphenyl)sulfonylamino]propanoic acid

(2S)-3-(carboxymethylsulfanyl)-2-[(4-methylphenyl)sulfonylamino]propanoic acid (PubChem CID 2298857) has the molecular formula C12H15NO6S2 and a molecular weight of 333.39 g/mol. Its IUPAC name is (2S)-3-(carboxymethylsulfanyl)-2-[(4-methylphenyl)sulfonylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-(carboxymethylsulfanyl)-2-[(4-methylphenyl)sulfonylamino]propanoic acid
PubChem CID2298857
Molecular FormulaC12H15NO6S2
Molecular Weight333.39 g/mol
Exact Mass333.03
IUPAC Name(2S)-3-(carboxymethylsulfanyl)-2-[(4-methylphenyl)sulfonylamino]propanoic acid
SMILESCc1ccc(S(=O)(=O)N[C@H](CSCC(=O)O)C(=O)O)cc1
InChIInChI=1S/C12H15NO6S2/c1-8-2-4-9(5-3-8)21(18,19)13-10(12(16)17)6-20-7-11(14)15/h2-5,10,13H,6-7H2,1H3,(H,14,15)(H,16,17)/t10-/m1/s1
InChIKeyCRMPEPZYWLJTPR-SNVBAGLBSA-N
XLogP0.54
TPSA120.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 50.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2,3-bis[(4-methylphenyl)sulfonylamino]propanoic acid
CID 44722108
3-methoxy-2-[(4-methylphenyl)sulfonylamino]propanoic acid
CID 81078841
4-chloro-2-[(4-methylphenyl)sulfonylamino]butanoic acid
CID 19391793
(2R)-2-[(4-methylphenyl)sulfonylamino]pent-4-ynoic acid
CID 10978432
lithium (2S)-5-hydroxy-2-[(4-methylphenyl)sulfonylamino]-5-oxopentanoate
CID 171479381
(2S)-3-(carbamoylamino)-2-[(4-methylphenyl)sulfonylamino]propanoic acid
CID 36688296
(2S)-2-[(4-bromophenyl)sulfonylamino]-3-methylsulfanylpropanoic acid
CID 1242610
(2S)-2-[(4-chlorophenyl)sulfonylamino]-3-methylsulfanylpropanoic acid
CID 7319023
methyl 3-benzylsulfanyl-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 3320573
(2R)-3-(4-chlorophenyl)-2-[(4-methylphenyl)sulfonylamino]propanoic acid
CID 7082008
(2R)-2-[[4-[2-(4-methylphenyl)ethynyl]phenyl]sulfonylamino]-3-phenylpropanoic acid
CID 67588376
2-[(4-methylphenyl)sulfonylamino]-4-(2-methylpropylamino)-4-oxobutanoic acid
CID 175151237

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(carboxymethylsulfanyl)-2-[(4-methylphenyl)sulfonylamino]propanoic acid?
The IUPAC name of (2S)-3-(carboxymethylsulfanyl)-2-[(4-methylphenyl)sulfonylamino]propanoic acid (CID 2298857) is (2S)-3-(carboxymethylsulfanyl)-2-[(4-methylphenyl)sulfonylamino]propanoic acid.
What is the SMILES notation for (2S)-3-(carboxymethylsulfanyl)-2-[(4-methylphenyl)sulfonylamino]propanoic acid?
The canonical SMILES for (2S)-3-(carboxymethylsulfanyl)-2-[(4-methylphenyl)sulfonylamino]propanoic acid is Cc1ccc(S(=O)(=O)N[C@H](CSCC(=O)O)C(=O)O)cc1.
What is the InChIKey of (2S)-3-(carboxymethylsulfanyl)-2-[(4-methylphenyl)sulfonylamino]propanoic acid?
The InChIKey is CRMPEPZYWLJTPR-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H15NO6S2/c1-8-2-4-9(5-3-8)21(18,19)13-10(12(16)17)6-20-7-11(14)15/h2-5,10,13H,6-7H2,1H3,(H,14,15)(H,16,17)/t10-/m1/s1.
What are the key properties of (2S)-3-(carboxymethylsulfanyl)-2-[(4-methylphenyl)sulfonylamino]propanoic acid?
(2S)-3-(carboxymethylsulfanyl)-2-[(4-methylphenyl)sulfonylamino]propanoic acid has a molecular weight of 333.39 g/mol, XLogP of 0.54, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(carboxymethylsulfanyl)-2-[(4-methylphenyl)sulfonylamino]propanoic acid is sourced from PubChem (CID 2298857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).