[4-[[[(2S)-butan-2-yl]-[(4-propan-2-ylphenyl)carbamoyl]amino]methyl]phenyl] methanesulfonate

C22H30N2O4S — CID 7238726

IUPAC[4-[[[(2S)-butan-2-yl]-[(4-propan-2-ylphenyl)carbamoyl]amino]methyl]phenyl] methanesulfonate
SMILESCC[C@H](C)N(Cc1ccc(OS(C)(=O)=O)cc1)C(=O)Nc1ccc(C(C)C)cc1
InChIInChI=1S/C22H30N2O4S/c1-6-17(4)24(15-18-7-13-21(14-8-18)28-29(5,26)27)22(25)23-20-11-9-19(10-12-20)16(2)3/h7-14,16-17H,6,15H2,1-5H3,(H,23,25)/t17-/m0/s1
InChIKeyDOMAYMOTIAYVBC-KRWDZBQOSA-N
MW418.56 g/mol
LogP4.98
Rot. Bonds8

About [4-[[[(2S)-butan-2-yl]-[(4-propan-2-ylphenyl)carbamoyl]amino]methyl]phenyl] methanesulfonate

[4-[[[(2S)-butan-2-yl]-[(4-propan-2-ylphenyl)carbamoyl]amino]methyl]phenyl] methanesulfonate (PubChem CID 7238726) has the molecular formula C22H30N2O4S and a molecular weight of 418.56 g/mol. Its IUPAC name is [4-[[[(2S)-butan-2-yl]-[(4-propan-2-ylphenyl)carbamoyl]amino]methyl]phenyl] methanesulfonate.

Molecular Properties

Compound Name[4-[[[(2S)-butan-2-yl]-[(4-propan-2-ylphenyl)carbamoyl]amino]methyl]phenyl] methanesulfonate
PubChem CID7238726
Molecular FormulaC22H30N2O4S
Molecular Weight418.56 g/mol
Exact Mass418.19
IUPAC Name[4-[[[(2S)-butan-2-yl]-[(4-propan-2-ylphenyl)carbamoyl]amino]methyl]phenyl] methanesulfonate
SMILESCC[C@H](C)N(Cc1ccc(OS(C)(=O)=O)cc1)C(=O)Nc1ccc(C(C)C)cc1
InChIInChI=1S/C22H30N2O4S/c1-6-17(4)24(15-18-7-13-21(14-8-18)28-29(5,26)27)22(25)23-20-11-9-19(10-12-20)16(2)3/h7-14,16-17H,6,15H2,1-5H3,(H,23,25)/t17-/m0/s1
InChIKeyDOMAYMOTIAYVBC-KRWDZBQOSA-N
XLogP4.98
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.56
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [4-[[[(2S)-butan-2-yl]-[(4-propan-2-ylphenyl)carbamoyl]amino]methyl]phenyl] methanesulfonate with MolForge

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Related Compounds

[5-[[butan-2-yl-[(4-propan-2-ylphenyl)carbamoyl]amino]methyl]-2-methoxyphenyl] methanesulfonate
CID 42776170
[4-[[[(2R)-butan-2-yl]-(tert-butylcarbamoyl)amino]methyl]phenyl] methanesulfonate
CID 7262435
[4-[[butan-2-yl-[(3,4-dichlorophenyl)carbamoyl]amino]methyl]phenyl] ethanesulfonate
CID 3539960
[4-[[[(2R)-butan-2-yl]-[(2,4-dimethylphenyl)carbamoyl]amino]methyl]phenyl] methanesulfonate
CID 7262618
[2-methoxy-5-[[propan-2-yl-[(4-propan-2-ylphenyl)carbamoyl]amino]methyl]phenyl] methanesulfonate
CID 3624258
[4-[[[(2S)-butan-2-yl]-[(3-fluorophenyl)carbamoyl]amino]methyl]phenyl] ethanesulfonate
CID 7495451
[4-[[[(2R)-butan-2-yl]-hexanoylamino]methyl]phenyl] methanesulfonate
CID 7350069
[4-[[butan-2-yl-(2,4-dichlorobenzoyl)amino]methyl]phenyl] methanesulfonate
CID 5003339
[4-[[butan-2-yl(ethylcarbamoyl)amino]methyl]phenyl] ethanesulfonate
CID 3539961
[4-[[[(2R)-butan-2-yl]-(ethylcarbamoyl)amino]methyl]phenyl] ethanesulfonate
CID 7361514
ethyl 4-[[(2R)-butan-2-yl]-[(4-methylsulfonyloxyphenyl)methyl]amino]-4-oxobutanoate
CID 7414276
[4-[[butan-2-yl-[2-(4-fluorophenyl)acetyl]amino]methyl]phenyl] methanesulfonate
CID 3295436

Frequently Asked Questions

What is the IUPAC name of [4-[[[(2S)-butan-2-yl]-[(4-propan-2-ylphenyl)carbamoyl]amino]methyl]phenyl] methanesulfonate?
The IUPAC name of [4-[[[(2S)-butan-2-yl]-[(4-propan-2-ylphenyl)carbamoyl]amino]methyl]phenyl] methanesulfonate (CID 7238726) is [4-[[[(2S)-butan-2-yl]-[(4-propan-2-ylphenyl)carbamoyl]amino]methyl]phenyl] methanesulfonate.
What is the SMILES notation for [4-[[[(2S)-butan-2-yl]-[(4-propan-2-ylphenyl)carbamoyl]amino]methyl]phenyl] methanesulfonate?
The canonical SMILES for [4-[[[(2S)-butan-2-yl]-[(4-propan-2-ylphenyl)carbamoyl]amino]methyl]phenyl] methanesulfonate is CC[C@H](C)N(Cc1ccc(OS(C)(=O)=O)cc1)C(=O)Nc1ccc(C(C)C)cc1.
What is the InChIKey of [4-[[[(2S)-butan-2-yl]-[(4-propan-2-ylphenyl)carbamoyl]amino]methyl]phenyl] methanesulfonate?
The InChIKey is DOMAYMOTIAYVBC-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H30N2O4S/c1-6-17(4)24(15-18-7-13-21(14-8-18)28-29(5,26)27)22(25)23-20-11-9-19(10-12-20)16(2)3/h7-14,16-17H,6,15H2,1-5H3,(H,23,25)/t17-/m0/s1.
What are the key properties of [4-[[[(2S)-butan-2-yl]-[(4-propan-2-ylphenyl)carbamoyl]amino]methyl]phenyl] methanesulfonate?
[4-[[[(2S)-butan-2-yl]-[(4-propan-2-ylphenyl)carbamoyl]amino]methyl]phenyl] methanesulfonate has a molecular weight of 418.56 g/mol, XLogP of 4.98, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[[(2S)-butan-2-yl]-[(4-propan-2-ylphenyl)carbamoyl]amino]methyl]phenyl] methanesulfonate is sourced from PubChem (CID 7238726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).