[4-[[3-methylbutyl-[(1S,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]phenyl] methanesulfonate

C23H29NO4S — CID 11903387

IUPAC[4-[[3-methylbutyl-[(1S,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]phenyl] methanesulfonate
SMILESCC(C)CCN(Cc1ccc(OS(C)(=O)=O)cc1)C(=O)[C@H]1C[C@H]1c1ccccc1
InChIInChI=1S/C23H29NO4S/c1-17(2)13-14-24(16-18-9-11-20(12-10-18)28-29(3,26)27)23(25)22-15-21(22)19-7-5-4-6-8-19/h4-12,17,21-22H,13-16H2,1-3H3/t21-,22-/m0/s1
InChIKeyPWWSTUFXVLZNSX-VXKWHMMOSA-N
MW415.56 g/mol
LogP4.20
Rot. Bonds9

About [4-[[3-methylbutyl-[(1S,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]phenyl] methanesulfonate

[4-[[3-methylbutyl-[(1S,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]phenyl] methanesulfonate (PubChem CID 11903387) has the molecular formula C23H29NO4S and a molecular weight of 415.56 g/mol. Its IUPAC name is [4-[[3-methylbutyl-[(1S,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]phenyl] methanesulfonate.

Molecular Properties

Compound Name[4-[[3-methylbutyl-[(1S,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]phenyl] methanesulfonate
PubChem CID11903387
Molecular FormulaC23H29NO4S
Molecular Weight415.56 g/mol
Exact Mass415.18
IUPAC Name[4-[[3-methylbutyl-[(1S,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]phenyl] methanesulfonate
SMILESCC(C)CCN(Cc1ccc(OS(C)(=O)=O)cc1)C(=O)[C@H]1C[C@H]1c1ccccc1
InChIInChI=1S/C23H29NO4S/c1-17(2)13-14-24(16-18-9-11-20(12-10-18)28-29(3,26)27)23(25)22-15-21(22)19-7-5-4-6-8-19/h4-12,17,21-22H,13-16H2,1-3H3/t21-,22-/m0/s1
InChIKeyPWWSTUFXVLZNSX-VXKWHMMOSA-N
XLogP4.20
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.56
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-[[2-methylpropyl-[(1S,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]phenyl] methanesulfonate
CID 11891391
[4-[[furan-2-ylmethyl-(2-phenylcyclopropanecarbonyl)amino]methyl]phenyl] methanesulfonate
CID 4277765
[4-[[3-methylbutanoyl(3-methylbutyl)amino]methyl]phenyl] methanesulfonate
CID 5133124
[2-methoxy-5-[[2-methylpropyl-(2-phenylcyclopropanecarbonyl)amino]methyl]phenyl] ethanesulfonate
CID 4070678
methyl 2-[[3-methylbutyl-(2-phenylcyclopropanecarbonyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 4666400
[4-[[(2-phenylcyclopropanecarbonyl)-propan-2-ylamino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 3981011
[4-[[(2,2-diphenylacetyl)-(2-methylpropyl)amino]methyl]phenyl] methanesulfonate
CID 4167850
[4-[[(3,5-dichlorobenzoyl)-(3-methylbutyl)amino]methyl]phenyl] methanesulfonate
CID 4530183
N-[2-[(1-benzylpyrrol-2-yl)methyl-propan-2-ylamino]-2-oxoethyl]-N-(3-methylbutyl)-2-phenylcyclopropane-1-carboxamide
CID 3901857
[4-[[2-methylpropyl-(4-phenylbenzoyl)amino]methyl]phenyl] methanesulfonate
CID 4054762
N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)-2-phenylcyclopropane-1-carboxamide
CID 4048616
N-benzyl-2-(4-methoxyphenyl)-N-propan-2-ylcyclopropane-1-carboxamide
CID 84563591

Frequently Asked Questions

What is the IUPAC name of [4-[[3-methylbutyl-[(1S,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]phenyl] methanesulfonate?
The IUPAC name of [4-[[3-methylbutyl-[(1S,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]phenyl] methanesulfonate (CID 11903387) is [4-[[3-methylbutyl-[(1S,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]phenyl] methanesulfonate.
What is the SMILES notation for [4-[[3-methylbutyl-[(1S,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]phenyl] methanesulfonate?
The canonical SMILES for [4-[[3-methylbutyl-[(1S,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]phenyl] methanesulfonate is CC(C)CCN(Cc1ccc(OS(C)(=O)=O)cc1)C(=O)[C@H]1C[C@H]1c1ccccc1.
What is the InChIKey of [4-[[3-methylbutyl-[(1S,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]phenyl] methanesulfonate?
The InChIKey is PWWSTUFXVLZNSX-VXKWHMMOSA-N. The full InChI is InChI=1S/C23H29NO4S/c1-17(2)13-14-24(16-18-9-11-20(12-10-18)28-29(3,26)27)23(25)22-15-21(22)19-7-5-4-6-8-19/h4-12,17,21-22H,13-16H2,1-3H3/t21-,22-/m0/s1.
What are the key properties of [4-[[3-methylbutyl-[(1S,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]phenyl] methanesulfonate?
[4-[[3-methylbutyl-[(1S,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]phenyl] methanesulfonate has a molecular weight of 415.56 g/mol, XLogP of 4.20, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[3-methylbutyl-[(1S,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]phenyl] methanesulfonate is sourced from PubChem (CID 11903387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).