[3-[[[(2R)-butan-2-yl]-(ethylcarbamoyl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate

C22H29N3O5S — CID 93301769

IUPAC[3-[[[(2R)-butan-2-yl]-(ethylcarbamoyl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate
SMILESCCNC(=O)N(Cc1cccc(OS(=O)(=O)c2ccc(NC(C)=O)cc2)c1)[C@H](C)CC
InChIInChI=1S/C22H29N3O5S/c1-5-16(3)25(22(27)23-6-2)15-18-8-7-9-20(14-18)30-31(28,29)21-12-10-19(11-13-21)24-17(4)26/h7-14,16H,5-6,15H2,1-4H3,(H,23,27)(H,24,26)/t16-/m1/s1
InChIKeyPYMFCSGLEVVSFC-MRXNPFEDSA-N
MW447.56 g/mol
LogP3.74
Rot. Bonds9

About [3-[[[(2R)-butan-2-yl]-(ethylcarbamoyl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate

[3-[[[(2R)-butan-2-yl]-(ethylcarbamoyl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate (PubChem CID 93301769) has the molecular formula C22H29N3O5S and a molecular weight of 447.56 g/mol. Its IUPAC name is [3-[[[(2R)-butan-2-yl]-(ethylcarbamoyl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate.

Molecular Properties

Compound Name[3-[[[(2R)-butan-2-yl]-(ethylcarbamoyl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate
PubChem CID93301769
Molecular FormulaC22H29N3O5S
Molecular Weight447.56 g/mol
Exact Mass447.18
IUPAC Name[3-[[[(2R)-butan-2-yl]-(ethylcarbamoyl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate
SMILESCCNC(=O)N(Cc1cccc(OS(=O)(=O)c2ccc(NC(C)=O)cc2)c1)[C@H](C)CC
InChIInChI=1S/C22H29N3O5S/c1-5-16(3)25(22(27)23-6-2)15-18-8-7-9-20(14-18)30-31(28,29)21-12-10-19(11-13-21)24-17(4)26/h7-14,16H,5-6,15H2,1-4H3,(H,23,27)(H,24,26)/t16-/m1/s1
InChIKeyPYMFCSGLEVVSFC-MRXNPFEDSA-N
XLogP3.74
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[3-[[[(2S)-butan-2-yl]-(ethylcarbamoyl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate
CID 93301770
[3-[[[(2R)-butan-2-yl]-(tert-butylcarbamoyl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate
CID 93301921
[3-[[[(2R)-butan-2-yl]-(2-methylpropanoyl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate
CID 93142958
[3-[[tert-butylcarbamoyl(propan-2-yl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate
CID 42811416
[3-[[[(2S)-butan-2-yl]-(tert-butylcarbamoyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate
CID 93301758
[3-[[[(2R)-butan-2-yl]-(3-fluorobenzoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 92519070
[3-[[(4-methylsulfanylphenyl)carbamoyl-propan-2-ylamino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 4197068
[3-[[[(2R)-butan-2-yl]-(2-fluorobenzoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 93010674
[3-[[propan-2-yl-[(4-propan-2-ylphenyl)carbamoyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 3638111
[3-[[butan-2-yl(dimethylcarbamoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 42775948
[3-[[[(2R)-butan-2-yl]-(2-fluorobenzoyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate
CID 93301845
[3-[[[(2R)-butan-2-yl]-(thiophene-2-carbonyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 92519056

Frequently Asked Questions

What is the IUPAC name of [3-[[[(2R)-butan-2-yl]-(ethylcarbamoyl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate?
The IUPAC name of [3-[[[(2R)-butan-2-yl]-(ethylcarbamoyl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate (CID 93301769) is [3-[[[(2R)-butan-2-yl]-(ethylcarbamoyl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate.
What is the SMILES notation for [3-[[[(2R)-butan-2-yl]-(ethylcarbamoyl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate?
The canonical SMILES for [3-[[[(2R)-butan-2-yl]-(ethylcarbamoyl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate is CCNC(=O)N(Cc1cccc(OS(=O)(=O)c2ccc(NC(C)=O)cc2)c1)[C@H](C)CC.
What is the InChIKey of [3-[[[(2R)-butan-2-yl]-(ethylcarbamoyl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate?
The InChIKey is PYMFCSGLEVVSFC-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H29N3O5S/c1-5-16(3)25(22(27)23-6-2)15-18-8-7-9-20(14-18)30-31(28,29)21-12-10-19(11-13-21)24-17(4)26/h7-14,16H,5-6,15H2,1-4H3,(H,23,27)(H,24,26)/t16-/m1/s1.
What are the key properties of [3-[[[(2R)-butan-2-yl]-(ethylcarbamoyl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate?
[3-[[[(2R)-butan-2-yl]-(ethylcarbamoyl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate has a molecular weight of 447.56 g/mol, XLogP of 3.74, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[[(2R)-butan-2-yl]-(ethylcarbamoyl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate is sourced from PubChem (CID 93301769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).