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

C17H20N2O6S2 — CID 44722108

IUPAC(2S)-2,3-bis[(4-methylphenyl)sulfonylamino]propanoic acid
SMILESCc1ccc(S(=O)(=O)NC[C@H](NS(=O)(=O)c2ccc(C)cc2)C(=O)O)cc1
InChIInChI=1S/C17H20N2O6S2/c1-12-3-7-14(8-4-12)26(22,23)18-11-16(17(20)21)19-27(24,25)15-9-5-13(2)6-10-15/h3-10,16,18-19H,11H2,1-2H3,(H,20,21)/t16-/m0/s1
InChIKeyNLKSLZJFFPKVBQ-INIZCTEOSA-N
MW412.49 g/mol
LogP1.01
Rot. Bonds8

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

(2S)-2,3-bis[(4-methylphenyl)sulfonylamino]propanoic acid (PubChem CID 44722108) has the molecular formula C17H20N2O6S2 and a molecular weight of 412.49 g/mol. Its IUPAC name is (2S)-2,3-bis[(4-methylphenyl)sulfonylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-2,3-bis[(4-methylphenyl)sulfonylamino]propanoic acid
PubChem CID44722108
Molecular FormulaC17H20N2O6S2
Molecular Weight412.49 g/mol
Exact Mass412.08
IUPAC Name(2S)-2,3-bis[(4-methylphenyl)sulfonylamino]propanoic acid
SMILESCc1ccc(S(=O)(=O)NC[C@H](NS(=O)(=O)c2ccc(C)cc2)C(=O)O)cc1
InChIInChI=1S/C17H20N2O6S2/c1-12-3-7-14(8-4-12)26(22,23)18-11-16(17(20)21)19-27(24,25)15-9-5-13(2)6-10-15/h3-10,16,18-19H,11H2,1-2H3,(H,20,21)/t16-/m0/s1
InChIKeyNLKSLZJFFPKVBQ-INIZCTEOSA-N
XLogP1.01
TPSA129.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 51.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-3-(carbamoylamino)-2-[(4-methylphenyl)sulfonylamino]propanoic acid
CID 36688296
3-methoxy-2-[(4-methylphenyl)sulfonylamino]propanoic acid
CID 81078841
4-chloro-2-[(4-methylphenyl)sulfonylamino]butanoic acid
CID 19391793
3-[(4-chlorophenyl)sulfonylamino]-N-hydroxy-2-[(4-methylphenyl)sulfonylamino]propanamide
CID 22004248
(2R)-2-[(4-methylphenyl)sulfonylamino]pent-4-ynoic acid
CID 10978432
N-[2,2-bis[(4-methylphenyl)sulfonylamino]ethyl]-4-methylbenzenesulfonamide
CID 175193129
(2S)-3-(carboxymethylsulfanyl)-2-[(4-methylphenyl)sulfonylamino]propanoic acid
CID 2298857
2-[(4-methylphenyl)sulfonylamino]-4-(2-methylpropylamino)-4-oxobutanoic acid
CID 175151237
(2R)-3-(4-chlorophenyl)-2-[(4-methylphenyl)sulfonylamino]propanoic acid
CID 7082008
2-[(4-methylphenyl)sulfonylamino]butanoate
CID 4987554
N-(2-bromo-2-hydroxyethyl)-4-methylbenzenesulfonamide
CID 141352763
(2S)-2-[(4-methylphenyl)sulfonylamino]propanoic acid;hydrate
CID 131749441

Frequently Asked Questions

What is the IUPAC name of (2S)-2,3-bis[(4-methylphenyl)sulfonylamino]propanoic acid?
The IUPAC name of (2S)-2,3-bis[(4-methylphenyl)sulfonylamino]propanoic acid (CID 44722108) is (2S)-2,3-bis[(4-methylphenyl)sulfonylamino]propanoic acid.
What is the SMILES notation for (2S)-2,3-bis[(4-methylphenyl)sulfonylamino]propanoic acid?
The canonical SMILES for (2S)-2,3-bis[(4-methylphenyl)sulfonylamino]propanoic acid is Cc1ccc(S(=O)(=O)NC[C@H](NS(=O)(=O)c2ccc(C)cc2)C(=O)O)cc1.
What is the InChIKey of (2S)-2,3-bis[(4-methylphenyl)sulfonylamino]propanoic acid?
The InChIKey is NLKSLZJFFPKVBQ-INIZCTEOSA-N. The full InChI is InChI=1S/C17H20N2O6S2/c1-12-3-7-14(8-4-12)26(22,23)18-11-16(17(20)21)19-27(24,25)15-9-5-13(2)6-10-15/h3-10,16,18-19H,11H2,1-2H3,(H,20,21)/t16-/m0/s1.
What are the key properties of (2S)-2,3-bis[(4-methylphenyl)sulfonylamino]propanoic acid?
(2S)-2,3-bis[(4-methylphenyl)sulfonylamino]propanoic acid has a molecular weight of 412.49 g/mol, XLogP of 1.01, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,3-bis[(4-methylphenyl)sulfonylamino]propanoic acid is sourced from PubChem (CID 44722108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).