[(2S,3S)-4-[(3-aminophenyl)sulfonyl-cyclopentyloxyamino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid

C22H29N3O6S — CID 87740373

IUPAC[(2S,3S)-4-[(3-aminophenyl)sulfonyl-cyclopentyloxyamino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
SMILESNc1cccc(S(=O)(=O)N(C[C@H](O)[C@H](Cc2ccccc2)NC(=O)O)OC2CCCC2)c1
InChIInChI=1S/C22H29N3O6S/c23-17-9-6-12-19(14-17)32(29,30)25(31-18-10-4-5-11-18)15-21(26)20(24-22(27)28)13-16-7-2-1-3-8-16/h1-3,6-9,12,14,18,20-21,24,26H,4-5,10-11,13,15,23H2,(H,27,28)/t20-,21-/m0/s1
InChIKeyUXVHUZJFMNUBMK-SFTDATJTSA-N
MW463.56 g/mol
LogP2.37
Rot. Bonds10

About [(2S,3S)-4-[(3-aminophenyl)sulfonyl-cyclopentyloxyamino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid

[(2S,3S)-4-[(3-aminophenyl)sulfonyl-cyclopentyloxyamino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid (PubChem CID 87740373) has the molecular formula C22H29N3O6S and a molecular weight of 463.56 g/mol. Its IUPAC name is [(2S,3S)-4-[(3-aminophenyl)sulfonyl-cyclopentyloxyamino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(2S,3S)-4-[(3-aminophenyl)sulfonyl-cyclopentyloxyamino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
PubChem CID87740373
Molecular FormulaC22H29N3O6S
Molecular Weight463.56 g/mol
Exact Mass463.18
IUPAC Name[(2S,3S)-4-[(3-aminophenyl)sulfonyl-cyclopentyloxyamino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
SMILESNc1cccc(S(=O)(=O)N(C[C@H](O)[C@H](Cc2ccccc2)NC(=O)O)OC2CCCC2)c1
InChIInChI=1S/C22H29N3O6S/c23-17-9-6-12-19(14-17)32(29,30)25(31-18-10-4-5-11-18)15-21(26)20(24-22(27)28)13-16-7-2-1-3-8-16/h1-3,6-9,12,14,18,20-21,24,26H,4-5,10-11,13,15,23H2,(H,27,28)/t20-,21-/m0/s1
InChIKeyUXVHUZJFMNUBMK-SFTDATJTSA-N
XLogP2.37
TPSA142.19 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.56
LogP ≤ 52.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[4-[(3-aminophenyl)sulfonyl-cyclopentyloxyamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 22997008
[(2S,3R)-4-[[3-[(2-amino-2-oxoethyl)amino]phenyl]sulfonyl-cyclopentyloxyamino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
CID 57264410
[(2S,3R)-4-[cyclohexyloxy-(4-hydroxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
CID 87740746
[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(cyclohexyloxy)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
CID 87740680
[(2S,3R)-4-[(2-amino-3H-benzimidazol-5-yl)sulfonyl-cyclopentyloxyamino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
CID 154323246
2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[(2S,3R)-4-[(3-aminophenyl)sulfonyl-cyclopentyloxyamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 21356275
[(2S,3S)-4-[(3-aminophenyl)sulfonyl-pentan-3-yloxyamino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
CID 87740968
[(2S,3R)-4-[cyclopentyloxy-[4-(2-morpholin-4-ylethoxy)phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
CID 57123161
tert-butyl N-[(2S,3S)-4-[cyclopentyloxy(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 87740288
tert-butyl N-[(2S,3R)-4-[cyclohexyloxy-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 5279196
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(3R)-4-[(3-carbamoylphenyl)sulfonyl-cyclopentyloxyamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 89242127
N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-cyclopentyloxy-2,3-dihydro-1H-benzimidazole-5-sulfonamide
CID 58683447

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-4-[(3-aminophenyl)sulfonyl-cyclopentyloxyamino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid?
The IUPAC name of [(2S,3S)-4-[(3-aminophenyl)sulfonyl-cyclopentyloxyamino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid (CID 87740373) is [(2S,3S)-4-[(3-aminophenyl)sulfonyl-cyclopentyloxyamino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid.
What is the SMILES notation for [(2S,3S)-4-[(3-aminophenyl)sulfonyl-cyclopentyloxyamino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid?
The canonical SMILES for [(2S,3S)-4-[(3-aminophenyl)sulfonyl-cyclopentyloxyamino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid is Nc1cccc(S(=O)(=O)N(C[C@H](O)[C@H](Cc2ccccc2)NC(=O)O)OC2CCCC2)c1.
What is the InChIKey of [(2S,3S)-4-[(3-aminophenyl)sulfonyl-cyclopentyloxyamino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid?
The InChIKey is UXVHUZJFMNUBMK-SFTDATJTSA-N. The full InChI is InChI=1S/C22H29N3O6S/c23-17-9-6-12-19(14-17)32(29,30)25(31-18-10-4-5-11-18)15-21(26)20(24-22(27)28)13-16-7-2-1-3-8-16/h1-3,6-9,12,14,18,20-21,24,26H,4-5,10-11,13,15,23H2,(H,27,28)/t20-,21-/m0/s1.
What are the key properties of [(2S,3S)-4-[(3-aminophenyl)sulfonyl-cyclopentyloxyamino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid?
[(2S,3S)-4-[(3-aminophenyl)sulfonyl-cyclopentyloxyamino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid has a molecular weight of 463.56 g/mol, XLogP of 2.37, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-4-[(3-aminophenyl)sulfonyl-cyclopentyloxyamino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid is sourced from PubChem (CID 87740373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).