(2R)-2-[[(2R)-3-(N-(4-chlorophenyl)sulfonyl-4-methoxyanilino)-2-hydroxypropyl]amino]propanoic acid

C19H23ClN2O6S — CID 51696302

IUPAC(2R)-2-[[(2R)-3-(N-(4-chlorophenyl)sulfonyl-4-methoxyanilino)-2-hydroxypropyl]amino]propanoic acid
SMILESCOc1ccc(N(C[C@H](O)CN[C@H](C)C(=O)O)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C19H23ClN2O6S/c1-13(19(24)25)21-11-16(23)12-22(15-5-7-17(28-2)8-6-15)29(26,27)18-9-3-14(20)4-10-18/h3-10,13,16,21,23H,11-12H2,1-2H3,(H,24,25)/t13-,16-/m1/s1
InChIKeyXIJYLMXKGISIIK-CZUORRHYSA-N
MW442.92 g/mol
LogP1.97
Rot. Bonds10

About (2R)-2-[[(2R)-3-(N-(4-chlorophenyl)sulfonyl-4-methoxyanilino)-2-hydroxypropyl]amino]propanoic acid

(2R)-2-[[(2R)-3-(N-(4-chlorophenyl)sulfonyl-4-methoxyanilino)-2-hydroxypropyl]amino]propanoic acid (PubChem CID 51696302) has the molecular formula C19H23ClN2O6S and a molecular weight of 442.92 g/mol. Its IUPAC name is (2R)-2-[[(2R)-3-(N-(4-chlorophenyl)sulfonyl-4-methoxyanilino)-2-hydroxypropyl]amino]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[[(2R)-3-(N-(4-chlorophenyl)sulfonyl-4-methoxyanilino)-2-hydroxypropyl]amino]propanoic acid
PubChem CID51696302
Molecular FormulaC19H23ClN2O6S
Molecular Weight442.92 g/mol
Exact Mass442.10
IUPAC Name(2R)-2-[[(2R)-3-(N-(4-chlorophenyl)sulfonyl-4-methoxyanilino)-2-hydroxypropyl]amino]propanoic acid
SMILESCOc1ccc(N(C[C@H](O)CN[C@H](C)C(=O)O)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C19H23ClN2O6S/c1-13(19(24)25)21-11-16(23)12-22(15-5-7-17(28-2)8-6-15)29(26,27)18-9-3-14(20)4-10-18/h3-10,13,16,21,23H,11-12H2,1-2H3,(H,24,25)/t13-,16-/m1/s1
InChIKeyXIJYLMXKGISIIK-CZUORRHYSA-N
XLogP1.97
TPSA116.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.92
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2R)-2-[[(2R)-3-(N-(4-chlorophenyl)sulfonyl-4-methoxyanilino)-2-hydroxypropyl]amino]propanoic acid with MolForge

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Related Compounds

(2S)-2-[[(2S)-2-hydroxy-3-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)propyl]amino]butanoic acid
CID 42100963
propan-2-yl 2-(N-(4-chlorophenyl)sulfonyl-4-methoxyanilino)acetate
CID 50891344
2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)-N-phenylacetamide
CID 1334368
2-(N-(4-chlorophenyl)sulfonyl-4-methoxyanilino)-N-phenylacetamide
CID 4882632
N-[(2S)-2-hydroxypropyl]-4-methoxy-N-phenylbenzenesulfonamide
CID 94818649
2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)-N-[(1S)-1-(4-methoxyphenyl)ethyl]acetamide
CID 92674265
N-(4-chlorophenyl)sulfonyl-N-(4-methoxyphenyl)-2-methylpropanamide
CID 1242568
N-(4-chlorophenyl)-2-(N-(4-methoxyphenyl)sulfonylanilino)acetamide
CID 1099949
2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)-N-(3-propan-2-yloxypropyl)acetamide
CID 126271049
N,N-dibenzyl-2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetamide
CID 22193700
2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)-N-[(1R)-1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]acetamide
CID 125084351
2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)-N-[1-(4-methylphenoxy)propan-2-yl]acetamide
CID 43897103

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2R)-3-(N-(4-chlorophenyl)sulfonyl-4-methoxyanilino)-2-hydroxypropyl]amino]propanoic acid?
The IUPAC name of (2R)-2-[[(2R)-3-(N-(4-chlorophenyl)sulfonyl-4-methoxyanilino)-2-hydroxypropyl]amino]propanoic acid (CID 51696302) is (2R)-2-[[(2R)-3-(N-(4-chlorophenyl)sulfonyl-4-methoxyanilino)-2-hydroxypropyl]amino]propanoic acid.
What is the SMILES notation for (2R)-2-[[(2R)-3-(N-(4-chlorophenyl)sulfonyl-4-methoxyanilino)-2-hydroxypropyl]amino]propanoic acid?
The canonical SMILES for (2R)-2-[[(2R)-3-(N-(4-chlorophenyl)sulfonyl-4-methoxyanilino)-2-hydroxypropyl]amino]propanoic acid is COc1ccc(N(C[C@H](O)CN[C@H](C)C(=O)O)S(=O)(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of (2R)-2-[[(2R)-3-(N-(4-chlorophenyl)sulfonyl-4-methoxyanilino)-2-hydroxypropyl]amino]propanoic acid?
The InChIKey is XIJYLMXKGISIIK-CZUORRHYSA-N. The full InChI is InChI=1S/C19H23ClN2O6S/c1-13(19(24)25)21-11-16(23)12-22(15-5-7-17(28-2)8-6-15)29(26,27)18-9-3-14(20)4-10-18/h3-10,13,16,21,23H,11-12H2,1-2H3,(H,24,25)/t13-,16-/m1/s1.
What are the key properties of (2R)-2-[[(2R)-3-(N-(4-chlorophenyl)sulfonyl-4-methoxyanilino)-2-hydroxypropyl]amino]propanoic acid?
(2R)-2-[[(2R)-3-(N-(4-chlorophenyl)sulfonyl-4-methoxyanilino)-2-hydroxypropyl]amino]propanoic acid has a molecular weight of 442.92 g/mol, XLogP of 1.97, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(2R)-3-(N-(4-chlorophenyl)sulfonyl-4-methoxyanilino)-2-hydroxypropyl]amino]propanoic acid is sourced from PubChem (CID 51696302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).