[4-[2-[[2-(methoxycarbonylamino)-2-sulfanylacetyl]amino]-2-(2-methyl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamic acid

C16H20N4O6S3 — CID 91527122

IUPAC[4-[2-[[2-(methoxycarbonylamino)-2-sulfanylacetyl]amino]-2-(2-methyl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamic acid
SMILESCOC(=O)NC(S)C(=O)NC(Cc1ccc(NS(=O)(=O)O)cc1)c1csc(C)n1
InChIInChI=1S/C16H20N4O6S3/c1-9-17-13(8-28-9)12(18-14(21)15(27)19-16(22)26-2)7-10-3-5-11(6-4-10)20-29(23,24)25/h3-6,8,12,15,20,27H,7H2,1-2H3,(H,18,21)(H,19,22)(H,23,24,25)
InChIKeyOHGQDOSQUUMKIJ-UHFFFAOYSA-N
MW460.56 g/mol
LogP1.68
Rot. Bonds8

About [4-[2-[[2-(methoxycarbonylamino)-2-sulfanylacetyl]amino]-2-(2-methyl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamic acid

[4-[2-[[2-(methoxycarbonylamino)-2-sulfanylacetyl]amino]-2-(2-methyl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamic acid (PubChem CID 91527122) has the molecular formula C16H20N4O6S3 and a molecular weight of 460.56 g/mol. Its IUPAC name is [4-[2-[[2-(methoxycarbonylamino)-2-sulfanylacetyl]amino]-2-(2-methyl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamic acid.

Molecular Properties

Compound Name[4-[2-[[2-(methoxycarbonylamino)-2-sulfanylacetyl]amino]-2-(2-methyl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamic acid
PubChem CID91527122
Molecular FormulaC16H20N4O6S3
Molecular Weight460.56 g/mol
Exact Mass460.05
IUPAC Name[4-[2-[[2-(methoxycarbonylamino)-2-sulfanylacetyl]amino]-2-(2-methyl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamic acid
SMILESCOC(=O)NC(S)C(=O)NC(Cc1ccc(NS(=O)(=O)O)cc1)c1csc(C)n1
InChIInChI=1S/C16H20N4O6S3/c1-9-17-13(8-28-9)12(18-14(21)15(27)19-16(22)26-2)7-10-3-5-11(6-4-10)20-29(23,24)25/h3-6,8,12,15,20,27H,7H2,1-2H3,(H,18,21)(H,19,22)(H,23,24,25)
InChIKeyOHGQDOSQUUMKIJ-UHFFFAOYSA-N
XLogP1.68
TPSA146.72 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.56
LogP ≤ 51.68
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

[4-[2-[[2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-2-(2-phenyl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamic acid
CID 57497740
azane;[4-[(2S)-2-(2-ethyl-1,3-thiazol-4-yl)-2-[[2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]ethyl]phenyl]sulfamic acid
CID 175855369
[4-[(2S)-2-(2-cyclopropyl-1,3-thiazol-4-yl)-2-[[(2S)-2-(methoxycarbonylamino)butanoyl]amino]ethyl]phenyl]sulfamic acid
CID 70332785
[4-[2-[[2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-2-[2-(3-methylthiophen-2-yl)-1,3-thiazol-4-yl]ethyl]phenyl]sulfamic acid
CID 57497741
4-[(1S)-1-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-2-[4-(sulfinatoamino)phenyl]ethyl]-2-methyl-1,3-thiazole
CID 134173671
[4-[2-(2-cyclopenta-1,3-dien-1-yl-1,3-thiazol-4-yl)-2-[[2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]ethyl]phenyl]sulfamic acid
CID 139445200
[4-[(2S)-2-[[(2S)-2-benzyl-3-methoxy-3-oxopropanoyl]amino]-2-(2-ethyl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamic acid
CID 24815682
[4-[2-[(2-benzyl-3-methoxy-3-oxopropanoyl)amino]-2-(2-ethyl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamic acid
CID 66695017
[4-[2-(4-ethyl-1,3-thiazol-2-yl)-2-[[2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]ethyl]phenyl]sulfamic acid
CID 66695065
sodium;[4-[2-[[2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamic acid;methyl N-[1-oxo-3-phenyl-1-[[2-[4-(sulfinatoamino)phenyl]-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]amino]propan-2-yl]carbamate;hydroxide
CID 157214138
[4-[(2S)-2-[[(2S)-2-(methoxycarbonylamino)-3-phenylpropyl]amino]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamic acid
CID 166065515
methyl N-[(2S)-1-[[(1S)-2-[4-(methylperoxysulfonylamino)phenyl]-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 138458078

Frequently Asked Questions

What is the IUPAC name of [4-[2-[[2-(methoxycarbonylamino)-2-sulfanylacetyl]amino]-2-(2-methyl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamic acid?
The IUPAC name of [4-[2-[[2-(methoxycarbonylamino)-2-sulfanylacetyl]amino]-2-(2-methyl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamic acid (CID 91527122) is [4-[2-[[2-(methoxycarbonylamino)-2-sulfanylacetyl]amino]-2-(2-methyl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamic acid.
What is the SMILES notation for [4-[2-[[2-(methoxycarbonylamino)-2-sulfanylacetyl]amino]-2-(2-methyl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamic acid?
The canonical SMILES for [4-[2-[[2-(methoxycarbonylamino)-2-sulfanylacetyl]amino]-2-(2-methyl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamic acid is COC(=O)NC(S)C(=O)NC(Cc1ccc(NS(=O)(=O)O)cc1)c1csc(C)n1.
What is the InChIKey of [4-[2-[[2-(methoxycarbonylamino)-2-sulfanylacetyl]amino]-2-(2-methyl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamic acid?
The InChIKey is OHGQDOSQUUMKIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O6S3/c1-9-17-13(8-28-9)12(18-14(21)15(27)19-16(22)26-2)7-10-3-5-11(6-4-10)20-29(23,24)25/h3-6,8,12,15,20,27H,7H2,1-2H3,(H,18,21)(H,19,22)(H,23,24,25).
What are the key properties of [4-[2-[[2-(methoxycarbonylamino)-2-sulfanylacetyl]amino]-2-(2-methyl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamic acid?
[4-[2-[[2-(methoxycarbonylamino)-2-sulfanylacetyl]amino]-2-(2-methyl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamic acid has a molecular weight of 460.56 g/mol, XLogP of 1.68, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[[2-(methoxycarbonylamino)-2-sulfanylacetyl]amino]-2-(2-methyl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamic acid is sourced from PubChem (CID 91527122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).