[4-[(2S)-2-[[(2S)-2-benzyl-3-methoxypropanoyl]amino]-2-(4-ethyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid

C24H29N3O5S2 — CID 24815590

IUPAC[4-[(2S)-2-[[(2S)-2-benzyl-3-methoxypropanoyl]amino]-2-(4-ethyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid
SMILESCCc1csc([C@H](Cc2ccc(NS(=O)(=O)O)cc2)NC(=O)[C@H](COC)Cc2ccccc2)n1
InChIInChI=1S/C24H29N3O5S2/c1-3-20-16-33-24(25-20)22(14-18-9-11-21(12-10-18)27-34(29,30)31)26-23(28)19(15-32-2)13-17-7-5-4-6-8-17/h4-12,16,19,22,27H,3,13-15H2,1-2H3,(H,26,28)(H,29,30,31)/t19-,22-/m0/s1
InChIKeyCANDIHKQTVUGOA-UGKGYDQZSA-N
MW503.65 g/mol
LogP3.83
Rot. Bonds12

About [4-[(2S)-2-[[(2S)-2-benzyl-3-methoxypropanoyl]amino]-2-(4-ethyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid

[4-[(2S)-2-[[(2S)-2-benzyl-3-methoxypropanoyl]amino]-2-(4-ethyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid (PubChem CID 24815590) has the molecular formula C24H29N3O5S2 and a molecular weight of 503.65 g/mol. Its IUPAC name is [4-[(2S)-2-[[(2S)-2-benzyl-3-methoxypropanoyl]amino]-2-(4-ethyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid.

Molecular Properties

Compound Name[4-[(2S)-2-[[(2S)-2-benzyl-3-methoxypropanoyl]amino]-2-(4-ethyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid
PubChem CID24815590
Molecular FormulaC24H29N3O5S2
Molecular Weight503.65 g/mol
Exact Mass503.15
IUPAC Name[4-[(2S)-2-[[(2S)-2-benzyl-3-methoxypropanoyl]amino]-2-(4-ethyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid
SMILESCCc1csc([C@H](Cc2ccc(NS(=O)(=O)O)cc2)NC(=O)[C@H](COC)Cc2ccccc2)n1
InChIInChI=1S/C24H29N3O5S2/c1-3-20-16-33-24(25-20)22(14-18-9-11-21(12-10-18)27-34(29,30)31)26-23(28)19(15-32-2)13-17-7-5-4-6-8-17/h4-12,16,19,22,27H,3,13-15H2,1-2H3,(H,26,28)(H,29,30,31)/t19-,22-/m0/s1
InChIKeyCANDIHKQTVUGOA-UGKGYDQZSA-N
XLogP3.83
TPSA117.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.65
LogP ≤ 53.83
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-[[(2S)-2-benzyl-3-methoxypropanoyl]amino]-2-(4-ethyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid?
The IUPAC name of [4-[(2S)-2-[[(2S)-2-benzyl-3-methoxypropanoyl]amino]-2-(4-ethyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid (CID 24815590) is [4-[(2S)-2-[[(2S)-2-benzyl-3-methoxypropanoyl]amino]-2-(4-ethyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid.
What is the SMILES notation for [4-[(2S)-2-[[(2S)-2-benzyl-3-methoxypropanoyl]amino]-2-(4-ethyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid?
The canonical SMILES for [4-[(2S)-2-[[(2S)-2-benzyl-3-methoxypropanoyl]amino]-2-(4-ethyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid is CCc1csc([C@H](Cc2ccc(NS(=O)(=O)O)cc2)NC(=O)[C@H](COC)Cc2ccccc2)n1.
What is the InChIKey of [4-[(2S)-2-[[(2S)-2-benzyl-3-methoxypropanoyl]amino]-2-(4-ethyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid?
The InChIKey is CANDIHKQTVUGOA-UGKGYDQZSA-N. The full InChI is InChI=1S/C24H29N3O5S2/c1-3-20-16-33-24(25-20)22(14-18-9-11-21(12-10-18)27-34(29,30)31)26-23(28)19(15-32-2)13-17-7-5-4-6-8-17/h4-12,16,19,22,27H,3,13-15H2,1-2H3,(H,26,28)(H,29,30,31)/t19-,22-/m0/s1.
What are the key properties of [4-[(2S)-2-[[(2S)-2-benzyl-3-methoxypropanoyl]amino]-2-(4-ethyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid?
[4-[(2S)-2-[[(2S)-2-benzyl-3-methoxypropanoyl]amino]-2-(4-ethyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid has a molecular weight of 503.65 g/mol, XLogP of 3.83, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S)-2-[[(2S)-2-benzyl-3-methoxypropanoyl]amino]-2-(4-ethyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid is sourced from PubChem (CID 24815590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).