[4-[(2S)-2-(2,2-dimethylpropanoylamino)-2-[4-[(3-methoxyphenyl)methyl]-1,3-thiazol-2-yl]ethyl]phenyl]sulfamic acid

C24H29N3O5S2 — CID 24816216

IUPAC[4-[(2S)-2-(2,2-dimethylpropanoylamino)-2-[4-[(3-methoxyphenyl)methyl]-1,3-thiazol-2-yl]ethyl]phenyl]sulfamic acid
SMILESCOc1cccc(Cc2csc([C@H](Cc3ccc(NS(=O)(=O)O)cc3)NC(=O)C(C)(C)C)n2)c1
InChIInChI=1S/C24H29N3O5S2/c1-24(2,3)23(28)26-21(14-16-8-10-18(11-9-16)27-34(29,30)31)22-25-19(15-33-22)12-17-6-5-7-20(13-17)32-4/h5-11,13,15,21,27H,12,14H2,1-4H3,(H,26,28)(H,29,30,31)/t21-/m0/s1
InChIKeyXNQLVRONDTXSHT-NRFANRHFSA-N
MW503.65 g/mol
LogP4.40
Rot. Bonds9

About [4-[(2S)-2-(2,2-dimethylpropanoylamino)-2-[4-[(3-methoxyphenyl)methyl]-1,3-thiazol-2-yl]ethyl]phenyl]sulfamic acid

[4-[(2S)-2-(2,2-dimethylpropanoylamino)-2-[4-[(3-methoxyphenyl)methyl]-1,3-thiazol-2-yl]ethyl]phenyl]sulfamic acid (PubChem CID 24816216) has the molecular formula C24H29N3O5S2 and a molecular weight of 503.65 g/mol. Its IUPAC name is [4-[(2S)-2-(2,2-dimethylpropanoylamino)-2-[4-[(3-methoxyphenyl)methyl]-1,3-thiazol-2-yl]ethyl]phenyl]sulfamic acid.

Molecular Properties

Compound Name[4-[(2S)-2-(2,2-dimethylpropanoylamino)-2-[4-[(3-methoxyphenyl)methyl]-1,3-thiazol-2-yl]ethyl]phenyl]sulfamic acid
PubChem CID24816216
Molecular FormulaC24H29N3O5S2
Molecular Weight503.65 g/mol
Exact Mass503.15
IUPAC Name[4-[(2S)-2-(2,2-dimethylpropanoylamino)-2-[4-[(3-methoxyphenyl)methyl]-1,3-thiazol-2-yl]ethyl]phenyl]sulfamic acid
SMILESCOc1cccc(Cc2csc([C@H](Cc3ccc(NS(=O)(=O)O)cc3)NC(=O)C(C)(C)C)n2)c1
InChIInChI=1S/C24H29N3O5S2/c1-24(2,3)23(28)26-21(14-16-8-10-18(11-9-16)27-34(29,30)31)22-25-19(15-33-22)12-17-6-5-7-20(13-17)32-4/h5-11,13,15,21,27H,12,14H2,1-4H3,(H,26,28)(H,29,30,31)/t21-/m0/s1
InChIKeyXNQLVRONDTXSHT-NRFANRHFSA-N
XLogP4.40
TPSA117.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.65
LogP ≤ 54.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-2-(2,2-dimethylpropanoylamino)-2-[4-[(3-methoxyphenyl)methyl]-1,3-thiazol-2-yl]ethyl]phenyl]sulfamic acid?
The IUPAC name of [4-[(2S)-2-(2,2-dimethylpropanoylamino)-2-[4-[(3-methoxyphenyl)methyl]-1,3-thiazol-2-yl]ethyl]phenyl]sulfamic acid (CID 24816216) is [4-[(2S)-2-(2,2-dimethylpropanoylamino)-2-[4-[(3-methoxyphenyl)methyl]-1,3-thiazol-2-yl]ethyl]phenyl]sulfamic acid.
What is the SMILES notation for [4-[(2S)-2-(2,2-dimethylpropanoylamino)-2-[4-[(3-methoxyphenyl)methyl]-1,3-thiazol-2-yl]ethyl]phenyl]sulfamic acid?
The canonical SMILES for [4-[(2S)-2-(2,2-dimethylpropanoylamino)-2-[4-[(3-methoxyphenyl)methyl]-1,3-thiazol-2-yl]ethyl]phenyl]sulfamic acid is COc1cccc(Cc2csc([C@H](Cc3ccc(NS(=O)(=O)O)cc3)NC(=O)C(C)(C)C)n2)c1.
What is the InChIKey of [4-[(2S)-2-(2,2-dimethylpropanoylamino)-2-[4-[(3-methoxyphenyl)methyl]-1,3-thiazol-2-yl]ethyl]phenyl]sulfamic acid?
The InChIKey is XNQLVRONDTXSHT-NRFANRHFSA-N. The full InChI is InChI=1S/C24H29N3O5S2/c1-24(2,3)23(28)26-21(14-16-8-10-18(11-9-16)27-34(29,30)31)22-25-19(15-33-22)12-17-6-5-7-20(13-17)32-4/h5-11,13,15,21,27H,12,14H2,1-4H3,(H,26,28)(H,29,30,31)/t21-/m0/s1.
What are the key properties of [4-[(2S)-2-(2,2-dimethylpropanoylamino)-2-[4-[(3-methoxyphenyl)methyl]-1,3-thiazol-2-yl]ethyl]phenyl]sulfamic acid?
[4-[(2S)-2-(2,2-dimethylpropanoylamino)-2-[4-[(3-methoxyphenyl)methyl]-1,3-thiazol-2-yl]ethyl]phenyl]sulfamic acid has a molecular weight of 503.65 g/mol, XLogP of 4.40, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S)-2-(2,2-dimethylpropanoylamino)-2-[4-[(3-methoxyphenyl)methyl]-1,3-thiazol-2-yl]ethyl]phenyl]sulfamic acid is sourced from PubChem (CID 24816216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).