[4-[(2S)-2-[[(2S)-2-benzyl-3-methoxy-3-oxopropanoyl]amino]-2-[4-(2,2,2-trifluoroethyl)-4,5-dihydro-1,3-thiazol-2-yl]ethyl]phenyl]sulfamic acid

C24H26F3N3O6S2 — CID 71101265

IUPAC[4-[(2S)-2-[[(2S)-2-benzyl-3-methoxy-3-oxopropanoyl]amino]-2-[4-(2,2,2-trifluoroethyl)-4,5-dihydro-1,3-thiazol-2-yl]ethyl]phenyl]sulfamic acid
SMILESCOC(=O)[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(NS(=O)(=O)O)cc1)C1=NC(CC(F)(F)F)CS1
InChIInChI=1S/C24H26F3N3O6S2/c1-36-23(32)19(11-15-5-3-2-4-6-15)21(31)29-20(22-28-18(14-37-22)13-24(25,26)27)12-16-7-9-17(10-8-16)30-38(33,34)35/h2-10,18-20,30H,11-14H2,1H3,(H,29,31)(H,33,34,35)/t18?,19-,20-/m0/s1
InChIKeyGYPXMVXLRLQOHB-YPJRHXLCSA-N
MW573.62 g/mol
LogP3.43
Rot. Bonds11

About [4-[(2S)-2-[[(2S)-2-benzyl-3-methoxy-3-oxopropanoyl]amino]-2-[4-(2,2,2-trifluoroethyl)-4,5-dihydro-1,3-thiazol-2-yl]ethyl]phenyl]sulfamic acid

[4-[(2S)-2-[[(2S)-2-benzyl-3-methoxy-3-oxopropanoyl]amino]-2-[4-(2,2,2-trifluoroethyl)-4,5-dihydro-1,3-thiazol-2-yl]ethyl]phenyl]sulfamic acid (PubChem CID 71101265) has the molecular formula C24H26F3N3O6S2 and a molecular weight of 573.62 g/mol. Its IUPAC name is [4-[(2S)-2-[[(2S)-2-benzyl-3-methoxy-3-oxopropanoyl]amino]-2-[4-(2,2,2-trifluoroethyl)-4,5-dihydro-1,3-thiazol-2-yl]ethyl]phenyl]sulfamic acid.

Molecular Properties

Compound Name[4-[(2S)-2-[[(2S)-2-benzyl-3-methoxy-3-oxopropanoyl]amino]-2-[4-(2,2,2-trifluoroethyl)-4,5-dihydro-1,3-thiazol-2-yl]ethyl]phenyl]sulfamic acid
PubChem CID71101265
Molecular FormulaC24H26F3N3O6S2
Molecular Weight573.62 g/mol
Exact Mass573.12
IUPAC Name[4-[(2S)-2-[[(2S)-2-benzyl-3-methoxy-3-oxopropanoyl]amino]-2-[4-(2,2,2-trifluoroethyl)-4,5-dihydro-1,3-thiazol-2-yl]ethyl]phenyl]sulfamic acid
SMILESCOC(=O)[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(NS(=O)(=O)O)cc1)C1=NC(CC(F)(F)F)CS1
InChIInChI=1S/C24H26F3N3O6S2/c1-36-23(32)19(11-15-5-3-2-4-6-15)21(31)29-20(22-28-18(14-37-22)13-24(25,26)27)12-16-7-9-17(10-8-16)30-38(33,34)35/h2-10,18-20,30H,11-14H2,1H3,(H,29,31)(H,33,34,35)/t18?,19-,20-/m0/s1
InChIKeyGYPXMVXLRLQOHB-YPJRHXLCSA-N
XLogP3.43
TPSA134.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.62
LogP ≤ 53.43
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'}

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Related Compounds

[4-[(2S)-2-[[(2S)-2-benzyl-3-methoxy-3-oxopropanoyl]amino]-2-(4-ethyl-4,5-dihydro-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid
CID 71101261
[4-[(2S)-2-[[(2S)-2-benzyl-3-methoxy-3-oxopropanoyl]amino]-2-(4-cyclopropyl-4,5-dihydro-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid
CID 71101364
[4-[2-[(2-benzyl-3-methoxy-3-oxopropanoyl)amino]-2-(4-cyclopropyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid
CID 68717275
[4-[(2S)-2-[[(2S)-2-benzyl-3-methoxy-3-oxopropanoyl]amino]-2-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)ethyl]phenyl]sulfamic acid
CID 24815591
[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-[(2S)-2-[[(2S)-2-benzyl-3-methoxy-3-oxopropanoyl]amino]-2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid
CID 24815351
[4-[2-[(2-benzyl-3-methoxy-3-oxopropanoyl)amino]-2-(2-ethyl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamic acid
CID 66695017
[4-[(2S)-2-[[(2S)-2-benzyl-3-methoxy-3-oxopropanoyl]amino]-2-(4-ethyl-5-phenyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid
CID 24815433
[4-[(2S)-2-[[(2S)-2-benzyl-3-methoxy-3-oxopropanoyl]amino]-2-[2-(3-chlorothiophen-2-yl)-1,3-thiazol-4-yl]ethyl]phenyl]sulfamic acid
CID 59721441
[4-[(2S)-2-[[(2S)-2-benzyl-3-ethoxy-3-oxopropanoyl]amino]-2-(4-ethyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid
CID 24815594
azanium N-[4-[(2S)-2-[[(2S)-2-benzyl-3-methoxy-3-oxopropanoyl]amino]-2-(2-ethyl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamate
CID 69257665
[4-[2-[[2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]-2-(2-phenyl-1,3-thiazol-4-yl)ethyl]phenyl]sulfamic acid
CID 57497740

Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-2-[[(2S)-2-benzyl-3-methoxy-3-oxopropanoyl]amino]-2-[4-(2,2,2-trifluoroethyl)-4,5-dihydro-1,3-thiazol-2-yl]ethyl]phenyl]sulfamic acid?
The IUPAC name of [4-[(2S)-2-[[(2S)-2-benzyl-3-methoxy-3-oxopropanoyl]amino]-2-[4-(2,2,2-trifluoroethyl)-4,5-dihydro-1,3-thiazol-2-yl]ethyl]phenyl]sulfamic acid (CID 71101265) is [4-[(2S)-2-[[(2S)-2-benzyl-3-methoxy-3-oxopropanoyl]amino]-2-[4-(2,2,2-trifluoroethyl)-4,5-dihydro-1,3-thiazol-2-yl]ethyl]phenyl]sulfamic acid.
What is the SMILES notation for [4-[(2S)-2-[[(2S)-2-benzyl-3-methoxy-3-oxopropanoyl]amino]-2-[4-(2,2,2-trifluoroethyl)-4,5-dihydro-1,3-thiazol-2-yl]ethyl]phenyl]sulfamic acid?
The canonical SMILES for [4-[(2S)-2-[[(2S)-2-benzyl-3-methoxy-3-oxopropanoyl]amino]-2-[4-(2,2,2-trifluoroethyl)-4,5-dihydro-1,3-thiazol-2-yl]ethyl]phenyl]sulfamic acid is COC(=O)[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(NS(=O)(=O)O)cc1)C1=NC(CC(F)(F)F)CS1.
What is the InChIKey of [4-[(2S)-2-[[(2S)-2-benzyl-3-methoxy-3-oxopropanoyl]amino]-2-[4-(2,2,2-trifluoroethyl)-4,5-dihydro-1,3-thiazol-2-yl]ethyl]phenyl]sulfamic acid?
The InChIKey is GYPXMVXLRLQOHB-YPJRHXLCSA-N. The full InChI is InChI=1S/C24H26F3N3O6S2/c1-36-23(32)19(11-15-5-3-2-4-6-15)21(31)29-20(22-28-18(14-37-22)13-24(25,26)27)12-16-7-9-17(10-8-16)30-38(33,34)35/h2-10,18-20,30H,11-14H2,1H3,(H,29,31)(H,33,34,35)/t18?,19-,20-/m0/s1.
What are the key properties of [4-[(2S)-2-[[(2S)-2-benzyl-3-methoxy-3-oxopropanoyl]amino]-2-[4-(2,2,2-trifluoroethyl)-4,5-dihydro-1,3-thiazol-2-yl]ethyl]phenyl]sulfamic acid?
[4-[(2S)-2-[[(2S)-2-benzyl-3-methoxy-3-oxopropanoyl]amino]-2-[4-(2,2,2-trifluoroethyl)-4,5-dihydro-1,3-thiazol-2-yl]ethyl]phenyl]sulfamic acid has a molecular weight of 573.62 g/mol, XLogP of 3.43, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S)-2-[[(2S)-2-benzyl-3-methoxy-3-oxopropanoyl]amino]-2-[4-(2,2,2-trifluoroethyl)-4,5-dihydro-1,3-thiazol-2-yl]ethyl]phenyl]sulfamic acid is sourced from PubChem (CID 71101265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).