(4S)-4-[(4-methylphenyl)sulfonylamino]-5-(4-morpholin-4-ylanilino)-5-oxopentanoic acid

C22H27N3O6S — CID 155168574

IUPAC(4S)-4-[(4-methylphenyl)sulfonylamino]-5-(4-morpholin-4-ylanilino)-5-oxopentanoic acid
SMILESCc1ccc(S(=O)(=O)N[C@@H](CCC(=O)O)C(=O)Nc2ccc(N3CCOCC3)cc2)cc1
InChIInChI=1S/C22H27N3O6S/c1-16-2-8-19(9-3-16)32(29,30)24-20(10-11-21(26)27)22(28)23-17-4-6-18(7-5-17)25-12-14-31-15-13-25/h2-9,20,24H,10-15H2,1H3,(H,23,28)(H,26,27)/t20-/m0/s1
InChIKeyCHZZCZDDDQXKNH-FQEVSTJZSA-N
MW461.54 g/mol
LogP1.98
Rot. Bonds9

About (4S)-4-[(4-methylphenyl)sulfonylamino]-5-(4-morpholin-4-ylanilino)-5-oxopentanoic acid

(4S)-4-[(4-methylphenyl)sulfonylamino]-5-(4-morpholin-4-ylanilino)-5-oxopentanoic acid (PubChem CID 155168574) has the molecular formula C22H27N3O6S and a molecular weight of 461.54 g/mol. Its IUPAC name is (4S)-4-[(4-methylphenyl)sulfonylamino]-5-(4-morpholin-4-ylanilino)-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-4-[(4-methylphenyl)sulfonylamino]-5-(4-morpholin-4-ylanilino)-5-oxopentanoic acid
PubChem CID155168574
Molecular FormulaC22H27N3O6S
Molecular Weight461.54 g/mol
Exact Mass461.16
IUPAC Name(4S)-4-[(4-methylphenyl)sulfonylamino]-5-(4-morpholin-4-ylanilino)-5-oxopentanoic acid
SMILESCc1ccc(S(=O)(=O)N[C@@H](CCC(=O)O)C(=O)Nc2ccc(N3CCOCC3)cc2)cc1
InChIInChI=1S/C22H27N3O6S/c1-16-2-8-19(9-3-16)32(29,30)24-20(10-11-21(26)27)22(28)23-17-4-6-18(7-5-17)25-12-14-31-15-13-25/h2-9,20,24H,10-15H2,1H3,(H,23,28)(H,26,27)/t20-/m0/s1
InChIKeyCHZZCZDDDQXKNH-FQEVSTJZSA-N
XLogP1.98
TPSA125.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.54
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[isobutyl(p-tolylsulfonyl)amino]-6-[[2-(N-methylanilino)acetyl]amino]hexanoic acid
CID 508637
(2S)-5-anilino-5-oxo-2-[(4-phenylphenyl)sulfonylamino]pentanoic acid
CID 59910477
(S)-3-(4-(4-(3-ethoxy-3-oxopropyl)piperazin-1-yl)phenyl)-2-((S)-1-tosylpyrrolidine-2-carboxamido)propanoic acid
CID 44446228
(2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]-N-(4-morpholin-4-ylphenyl)pentanamide
CID 26639507
(2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]-N-(4-morpholin-4-ylphenyl)butanamide
CID 35014431
(2S)-2-[(4-methylphenyl)sulfonylamino]-N-(4-morpholin-4-ylphenyl)-3-phenylpropanamide
CID 155168414
(2S)-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]-N-(4-morpholin-4-ylphenyl)propanamide
CID 155168430
(3S)-3-[(4-methylphenyl)sulfonylamino]-4-(4-morpholin-4-ylanilino)-4-oxobutanoic acid
CID 155168524
(2S)-2-(benzenesulfonamido)-4-methyl-N-(4-morpholin-4-ylphenyl)pentanamide
CID 155168657
(2S)-2-[(4-methylphenyl)sulfonylamino]-N-(4-morpholin-4-ylphenyl)propanamide
CID 155168812
2-[(4-methylphenyl)sulfonylamino]-N-(4-morpholin-4-ylphenyl)acetamide
CID 155169061
(2S)-2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanyl-N-(4-morpholin-4-ylphenyl)butanamide
CID 155169191

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[(4-methylphenyl)sulfonylamino]-5-(4-morpholin-4-ylanilino)-5-oxopentanoic acid?
The IUPAC name of (4S)-4-[(4-methylphenyl)sulfonylamino]-5-(4-morpholin-4-ylanilino)-5-oxopentanoic acid (CID 155168574) is (4S)-4-[(4-methylphenyl)sulfonylamino]-5-(4-morpholin-4-ylanilino)-5-oxopentanoic acid.
What is the SMILES notation for (4S)-4-[(4-methylphenyl)sulfonylamino]-5-(4-morpholin-4-ylanilino)-5-oxopentanoic acid?
The canonical SMILES for (4S)-4-[(4-methylphenyl)sulfonylamino]-5-(4-morpholin-4-ylanilino)-5-oxopentanoic acid is Cc1ccc(S(=O)(=O)N[C@@H](CCC(=O)O)C(=O)Nc2ccc(N3CCOCC3)cc2)cc1.
What is the InChIKey of (4S)-4-[(4-methylphenyl)sulfonylamino]-5-(4-morpholin-4-ylanilino)-5-oxopentanoic acid?
The InChIKey is CHZZCZDDDQXKNH-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H27N3O6S/c1-16-2-8-19(9-3-16)32(29,30)24-20(10-11-21(26)27)22(28)23-17-4-6-18(7-5-17)25-12-14-31-15-13-25/h2-9,20,24H,10-15H2,1H3,(H,23,28)(H,26,27)/t20-/m0/s1.
What are the key properties of (4S)-4-[(4-methylphenyl)sulfonylamino]-5-(4-morpholin-4-ylanilino)-5-oxopentanoic acid?
(4S)-4-[(4-methylphenyl)sulfonylamino]-5-(4-morpholin-4-ylanilino)-5-oxopentanoic acid has a molecular weight of 461.54 g/mol, XLogP of 1.98, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[(4-methylphenyl)sulfonylamino]-5-(4-morpholin-4-ylanilino)-5-oxopentanoic acid is sourced from PubChem (CID 155168574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).