[3-[[[(2S)-butan-2-yl]-(naphthalene-1-carbonyl)amino]methyl]phenyl] ethanesulfonate

C24H27NO4S — CID 7439288

IUPAC[3-[[[(2S)-butan-2-yl]-(naphthalene-1-carbonyl)amino]methyl]phenyl] ethanesulfonate
SMILESCC[C@H](C)N(Cc1cccc(OS(=O)(=O)CC)c1)C(=O)c1cccc2ccccc12
InChIInChI=1S/C24H27NO4S/c1-4-18(3)25(17-19-10-8-13-21(16-19)29-30(27,28)5-2)24(26)23-15-9-12-20-11-6-7-14-22(20)23/h6-16,18H,4-5,17H2,1-3H3/t18-/m0/s1
InChIKeyLAZZVABWULRUKO-SFHVURJKSA-N
MW425.55 g/mol
LogP5.01
Rot. Bonds8

About [3-[[[(2S)-butan-2-yl]-(naphthalene-1-carbonyl)amino]methyl]phenyl] ethanesulfonate

[3-[[[(2S)-butan-2-yl]-(naphthalene-1-carbonyl)amino]methyl]phenyl] ethanesulfonate (PubChem CID 7439288) has the molecular formula C24H27NO4S and a molecular weight of 425.55 g/mol. Its IUPAC name is [3-[[[(2S)-butan-2-yl]-(naphthalene-1-carbonyl)amino]methyl]phenyl] ethanesulfonate.

Molecular Properties

Compound Name[3-[[[(2S)-butan-2-yl]-(naphthalene-1-carbonyl)amino]methyl]phenyl] ethanesulfonate
PubChem CID7439288
Molecular FormulaC24H27NO4S
Molecular Weight425.55 g/mol
Exact Mass425.17
IUPAC Name[3-[[[(2S)-butan-2-yl]-(naphthalene-1-carbonyl)amino]methyl]phenyl] ethanesulfonate
SMILESCC[C@H](C)N(Cc1cccc(OS(=O)(=O)CC)c1)C(=O)c1cccc2ccccc12
InChIInChI=1S/C24H27NO4S/c1-4-18(3)25(17-19-10-8-13-21(16-19)29-30(27,28)5-2)24(26)23-15-9-12-20-11-6-7-14-22(20)23/h6-16,18H,4-5,17H2,1-3H3/t18-/m0/s1
InChIKeyLAZZVABWULRUKO-SFHVURJKSA-N
XLogP5.01
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.55
LogP ≤ 55.01
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-[[[(2S)-butan-2-yl]-(naphthalene-1-carbonyl)amino]methyl]phenyl] ethanesulfonate
CID 7410991
[3-[[[(2S)-butan-2-yl]-(4-methoxybenzoyl)amino]methyl]phenyl] ethanesulfonate
CID 7356679
[3-[[[(2S)-butan-2-yl]-(2,4-dimethoxybenzoyl)amino]methyl]phenyl] ethanesulfonate
CID 93110705
[3-[[[(2S)-butan-2-yl]-(3-fluorobenzoyl)amino]methyl]phenyl] ethanesulfonate
CID 7249945
[3-[[[(2S)-butan-2-yl]-(4-tert-butylbenzoyl)amino]methyl]phenyl] ethanesulfonate
CID 7494977
ethyl 4-[[(2R)-butan-2-yl]-[(3-ethylsulfonyloxyphenyl)methyl]amino]-4-oxobutanoate
CID 7249251
[3-[[[(2S)-butan-2-yl]-dodecanoylamino]methyl]phenyl] ethanesulfonate
CID 98397331
[3-[[butan-2-yl(heptanoyl)amino]methyl]phenyl] ethanesulfonate
CID 3361410
[3-[[[(2R)-butan-2-yl]-(2-fluorobenzoyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate
CID 93301845
[4-[[butan-2-yl-(2-methylbenzoyl)amino]methyl]phenyl] ethanesulfonate
CID 3282352
[3-[[[(2R)-butan-2-yl]-(2-fluorobenzoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 93010674
[4-[[[(2R)-butan-2-yl]-(naphthalene-2-carbonyl)amino]methyl]phenyl] ethanesulfonate
CID 7499303

Frequently Asked Questions

What is the IUPAC name of [3-[[[(2S)-butan-2-yl]-(naphthalene-1-carbonyl)amino]methyl]phenyl] ethanesulfonate?
The IUPAC name of [3-[[[(2S)-butan-2-yl]-(naphthalene-1-carbonyl)amino]methyl]phenyl] ethanesulfonate (CID 7439288) is [3-[[[(2S)-butan-2-yl]-(naphthalene-1-carbonyl)amino]methyl]phenyl] ethanesulfonate.
What is the SMILES notation for [3-[[[(2S)-butan-2-yl]-(naphthalene-1-carbonyl)amino]methyl]phenyl] ethanesulfonate?
The canonical SMILES for [3-[[[(2S)-butan-2-yl]-(naphthalene-1-carbonyl)amino]methyl]phenyl] ethanesulfonate is CC[C@H](C)N(Cc1cccc(OS(=O)(=O)CC)c1)C(=O)c1cccc2ccccc12.
What is the InChIKey of [3-[[[(2S)-butan-2-yl]-(naphthalene-1-carbonyl)amino]methyl]phenyl] ethanesulfonate?
The InChIKey is LAZZVABWULRUKO-SFHVURJKSA-N. The full InChI is InChI=1S/C24H27NO4S/c1-4-18(3)25(17-19-10-8-13-21(16-19)29-30(27,28)5-2)24(26)23-15-9-12-20-11-6-7-14-22(20)23/h6-16,18H,4-5,17H2,1-3H3/t18-/m0/s1.
What are the key properties of [3-[[[(2S)-butan-2-yl]-(naphthalene-1-carbonyl)amino]methyl]phenyl] ethanesulfonate?
[3-[[[(2S)-butan-2-yl]-(naphthalene-1-carbonyl)amino]methyl]phenyl] ethanesulfonate has a molecular weight of 425.55 g/mol, XLogP of 5.01, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[[(2S)-butan-2-yl]-(naphthalene-1-carbonyl)amino]methyl]phenyl] ethanesulfonate is sourced from PubChem (CID 7439288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).