[(2S,3R)-2-amino-4-[cyclopentyloxy-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl] 2,2,2-trifluoroacetate

C24H29F3N2O7S — CID 87741017

IUPAC[(2S,3R)-2-amino-4-[cyclopentyloxy-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl] 2,2,2-trifluoroacetate
SMILESCOc1ccc(S(=O)(=O)N(C[C@@H](O)[C@](N)(Cc2ccccc2)OC(=O)C(F)(F)F)OC2CCCC2)cc1
InChIInChI=1S/C24H29F3N2O7S/c1-34-18-11-13-20(14-12-18)37(32,33)29(36-19-9-5-6-10-19)16-21(30)23(28,35-22(31)24(25,26)27)15-17-7-3-2-4-8-17/h2-4,7-8,11-14,19,21,30H,5-6,9-10,15-16,28H2,1H3/t21-,23+/m1/s1
InChIKeyOFXPRCZXTLYZEW-GGAORHGYSA-N
MW546.56 g/mol
LogP2.92
Rot. Bonds11

About [(2S,3R)-2-amino-4-[cyclopentyloxy-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl] 2,2,2-trifluoroacetate

[(2S,3R)-2-amino-4-[cyclopentyloxy-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl] 2,2,2-trifluoroacetate (PubChem CID 87741017) has the molecular formula C24H29F3N2O7S and a molecular weight of 546.56 g/mol. Its IUPAC name is [(2S,3R)-2-amino-4-[cyclopentyloxy-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(2S,3R)-2-amino-4-[cyclopentyloxy-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl] 2,2,2-trifluoroacetate
PubChem CID87741017
Molecular FormulaC24H29F3N2O7S
Molecular Weight546.56 g/mol
Exact Mass546.16
IUPAC Name[(2S,3R)-2-amino-4-[cyclopentyloxy-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl] 2,2,2-trifluoroacetate
SMILESCOc1ccc(S(=O)(=O)N(C[C@@H](O)[C@](N)(Cc2ccccc2)OC(=O)C(F)(F)F)OC2CCCC2)cc1
InChIInChI=1S/C24H29F3N2O7S/c1-34-18-11-13-20(14-12-18)37(32,33)29(36-19-9-5-6-10-19)16-21(30)23(28,35-22(31)24(25,26)27)15-17-7-3-2-4-8-17/h2-4,7-8,11-14,19,21,30H,5-6,9-10,15-16,28H2,1H3/t21-,23+/m1/s1
InChIKeyOFXPRCZXTLYZEW-GGAORHGYSA-N
XLogP2.92
TPSA128.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.56
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(2S,3R)-4-[cyclohexyloxy-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 5279196
tert-butyl N-[4-[(3-aminophenyl)sulfonyl-cyclopentyloxyamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 22997008
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3S)-4-[cyclohexyloxy-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 87741190
[(3R,3aS,7aR)-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-3-yl] N-[(2S,3R)-4-[cyclopentyloxy-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 59787868
N-[3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(oxan-2-ylmethoxy)amino]-1-phenylbutan-2-yl]acetamide
CID 59090611
[(2S,3S)-4-[(3-aminophenyl)sulfonyl-cyclopentyloxyamino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
CID 87740373
cis-(1S,2R)-2-[benzyl-(4-methoxyphenyl)sulfonylamino]cyclohexane-1-carboxylic acid;hydroxylamine
CID 70098521
[(2S,3R)-4-[cyclohexyloxy-(4-hydroxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
CID 87740746
3-amino-3-hydroxy-2-(4-methoxyphenyl)sulfonyl-4-phenylbutanamide
CID 67707570
tert-butyl N-[4-cyclopentyloxy-3-hydroxy-2-[(4-methoxyphenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate
CID 22997210
N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-cyclopentyloxy-2,3-dihydro-1H-benzimidazole-5-sulfonamide
CID 58683447
tert-butyl N-[4-cyclohexyloxy-3-hydroxy-2-[(4-methoxyphenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate
CID 22997086

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-2-amino-4-[cyclopentyloxy-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [(2S,3R)-2-amino-4-[cyclopentyloxy-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl] 2,2,2-trifluoroacetate (CID 87741017) is [(2S,3R)-2-amino-4-[cyclopentyloxy-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [(2S,3R)-2-amino-4-[cyclopentyloxy-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [(2S,3R)-2-amino-4-[cyclopentyloxy-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl] 2,2,2-trifluoroacetate is COc1ccc(S(=O)(=O)N(C[C@@H](O)[C@](N)(Cc2ccccc2)OC(=O)C(F)(F)F)OC2CCCC2)cc1.
What is the InChIKey of [(2S,3R)-2-amino-4-[cyclopentyloxy-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl] 2,2,2-trifluoroacetate?
The InChIKey is OFXPRCZXTLYZEW-GGAORHGYSA-N. The full InChI is InChI=1S/C24H29F3N2O7S/c1-34-18-11-13-20(14-12-18)37(32,33)29(36-19-9-5-6-10-19)16-21(30)23(28,35-22(31)24(25,26)27)15-17-7-3-2-4-8-17/h2-4,7-8,11-14,19,21,30H,5-6,9-10,15-16,28H2,1H3/t21-,23+/m1/s1.
What are the key properties of [(2S,3R)-2-amino-4-[cyclopentyloxy-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl] 2,2,2-trifluoroacetate?
[(2S,3R)-2-amino-4-[cyclopentyloxy-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl] 2,2,2-trifluoroacetate has a molecular weight of 546.56 g/mol, XLogP of 2.92, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-2-amino-4-[cyclopentyloxy-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 87741017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).