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

C21H29N3O6S2 — CID 24815971

IUPAC[4-[(2S)-2-(4-ethyl-1,3-thiazol-2-yl)-2-[[(2S)-2-methoxycarbonyl-4-methylpentanoyl]amino]ethyl]phenyl]sulfamic acid
SMILESCCc1csc([C@H](Cc2ccc(NS(=O)(=O)O)cc2)NC(=O)[C@H](CC(C)C)C(=O)OC)n1
InChIInChI=1S/C21H29N3O6S2/c1-5-15-12-31-20(22-15)18(23-19(25)17(10-13(2)3)21(26)30-4)11-14-6-8-16(9-7-14)24-32(27,28)29/h6-9,12-13,17-18,24H,5,10-11H2,1-4H3,(H,23,25)(H,27,28,29)/t17-,18-/m0/s1
InChIKeyPHPUVRAXHKLHIQ-ROUUACIJSA-N
MW483.61 g/mol
LogP3.16
Rot. Bonds11

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

[4-[(2S)-2-(4-ethyl-1,3-thiazol-2-yl)-2-[[(2S)-2-methoxycarbonyl-4-methylpentanoyl]amino]ethyl]phenyl]sulfamic acid (PubChem CID 24815971) has the molecular formula C21H29N3O6S2 and a molecular weight of 483.61 g/mol. Its IUPAC name is [4-[(2S)-2-(4-ethyl-1,3-thiazol-2-yl)-2-[[(2S)-2-methoxycarbonyl-4-methylpentanoyl]amino]ethyl]phenyl]sulfamic acid.

Molecular Properties

Compound Name[4-[(2S)-2-(4-ethyl-1,3-thiazol-2-yl)-2-[[(2S)-2-methoxycarbonyl-4-methylpentanoyl]amino]ethyl]phenyl]sulfamic acid
PubChem CID24815971
Molecular FormulaC21H29N3O6S2
Molecular Weight483.61 g/mol
Exact Mass483.15
IUPAC Name[4-[(2S)-2-(4-ethyl-1,3-thiazol-2-yl)-2-[[(2S)-2-methoxycarbonyl-4-methylpentanoyl]amino]ethyl]phenyl]sulfamic acid
SMILESCCc1csc([C@H](Cc2ccc(NS(=O)(=O)O)cc2)NC(=O)[C@H](CC(C)C)C(=O)OC)n1
InChIInChI=1S/C21H29N3O6S2/c1-5-15-12-31-20(22-15)18(23-19(25)17(10-13(2)3)21(26)30-4)11-14-6-8-16(9-7-14)24-32(27,28)29/h6-9,12-13,17-18,24H,5,10-11H2,1-4H3,(H,23,25)(H,27,28,29)/t17-,18-/m0/s1
InChIKeyPHPUVRAXHKLHIQ-ROUUACIJSA-N
XLogP3.16
TPSA134.69 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.61
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze [4-[(2S)-2-(4-ethyl-1,3-thiazol-2-yl)-2-[[(2S)-2-methoxycarbonyl-4-methylpentanoyl]amino]ethyl]phenyl]sulfamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-2-(4-ethyl-1,3-thiazol-2-yl)-2-[[(2S)-2-methoxycarbonyl-4-methylpentanoyl]amino]ethyl]phenyl]sulfamic acid?
The IUPAC name of [4-[(2S)-2-(4-ethyl-1,3-thiazol-2-yl)-2-[[(2S)-2-methoxycarbonyl-4-methylpentanoyl]amino]ethyl]phenyl]sulfamic acid (CID 24815971) is [4-[(2S)-2-(4-ethyl-1,3-thiazol-2-yl)-2-[[(2S)-2-methoxycarbonyl-4-methylpentanoyl]amino]ethyl]phenyl]sulfamic acid.
What is the SMILES notation for [4-[(2S)-2-(4-ethyl-1,3-thiazol-2-yl)-2-[[(2S)-2-methoxycarbonyl-4-methylpentanoyl]amino]ethyl]phenyl]sulfamic acid?
The canonical SMILES for [4-[(2S)-2-(4-ethyl-1,3-thiazol-2-yl)-2-[[(2S)-2-methoxycarbonyl-4-methylpentanoyl]amino]ethyl]phenyl]sulfamic acid is CCc1csc([C@H](Cc2ccc(NS(=O)(=O)O)cc2)NC(=O)[C@H](CC(C)C)C(=O)OC)n1.
What is the InChIKey of [4-[(2S)-2-(4-ethyl-1,3-thiazol-2-yl)-2-[[(2S)-2-methoxycarbonyl-4-methylpentanoyl]amino]ethyl]phenyl]sulfamic acid?
The InChIKey is PHPUVRAXHKLHIQ-ROUUACIJSA-N. The full InChI is InChI=1S/C21H29N3O6S2/c1-5-15-12-31-20(22-15)18(23-19(25)17(10-13(2)3)21(26)30-4)11-14-6-8-16(9-7-14)24-32(27,28)29/h6-9,12-13,17-18,24H,5,10-11H2,1-4H3,(H,23,25)(H,27,28,29)/t17-,18-/m0/s1.
What are the key properties of [4-[(2S)-2-(4-ethyl-1,3-thiazol-2-yl)-2-[[(2S)-2-methoxycarbonyl-4-methylpentanoyl]amino]ethyl]phenyl]sulfamic acid?
[4-[(2S)-2-(4-ethyl-1,3-thiazol-2-yl)-2-[[(2S)-2-methoxycarbonyl-4-methylpentanoyl]amino]ethyl]phenyl]sulfamic acid has a molecular weight of 483.61 g/mol, XLogP of 3.16, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S)-2-(4-ethyl-1,3-thiazol-2-yl)-2-[[(2S)-2-methoxycarbonyl-4-methylpentanoyl]amino]ethyl]phenyl]sulfamic acid is sourced from PubChem (CID 24815971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).