[(2S,3R)-4-[cyclohexyloxy-(4-hydroxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid

C23H30N2O7S — CID 87740746

IUPAC[(2S,3R)-4-[cyclohexyloxy-(4-hydroxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
SMILESO=C(O)N[C@@H](Cc1ccccc1)[C@H](O)CN(OC1CCCCC1)S(=O)(=O)c1ccc(O)cc1
InChIInChI=1S/C23H30N2O7S/c26-18-11-13-20(14-12-18)33(30,31)25(32-19-9-5-2-6-10-19)16-22(27)21(24-23(28)29)15-17-7-3-1-4-8-17/h1,3-4,7-8,11-14,19,21-22,24,26-27H,2,5-6,9-10,15-16H2,(H,28,29)/t21-,22+/m0/s1
InChIKeyXJNVENRBBHHSAB-FCHUYYIVSA-N
MW478.57 g/mol
LogP2.89
Rot. Bonds10

About [(2S,3R)-4-[cyclohexyloxy-(4-hydroxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid

[(2S,3R)-4-[cyclohexyloxy-(4-hydroxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid (PubChem CID 87740746) has the molecular formula C23H30N2O7S and a molecular weight of 478.57 g/mol. Its IUPAC name is [(2S,3R)-4-[cyclohexyloxy-(4-hydroxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(2S,3R)-4-[cyclohexyloxy-(4-hydroxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
PubChem CID87740746
Molecular FormulaC23H30N2O7S
Molecular Weight478.57 g/mol
Exact Mass478.18
IUPAC Name[(2S,3R)-4-[cyclohexyloxy-(4-hydroxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
SMILESO=C(O)N[C@@H](Cc1ccccc1)[C@H](O)CN(OC1CCCCC1)S(=O)(=O)c1ccc(O)cc1
InChIInChI=1S/C23H30N2O7S/c26-18-11-13-20(14-12-18)33(30,31)25(32-19-9-5-2-6-10-19)16-22(27)21(24-23(28)29)15-17-7-3-1-4-8-17/h1,3-4,7-8,11-14,19,21-22,24,26-27H,2,5-6,9-10,15-16H2,(H,28,29)/t21-,22+/m0/s1
InChIKeyXJNVENRBBHHSAB-FCHUYYIVSA-N
XLogP2.89
TPSA136.40 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.57
LogP ≤ 52.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(cyclohexyloxy)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
CID 87740680
[(2S,3S)-4-[(3-aminophenyl)sulfonyl-cyclopentyloxyamino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
CID 87740373
[(2S,3R)-4-[cyclopentyloxy-[4-(2-morpholin-4-ylethoxy)phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
CID 57123161
[(2S,3R)-4-[(2-amino-3H-benzimidazol-5-yl)sulfonyl-cyclopentyloxyamino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
CID 154323246
[(2S,3R)-4-[[3-[(2-amino-2-oxoethyl)amino]phenyl]sulfonyl-cyclopentyloxyamino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
CID 57264410
tert-butyl N-[(2S,3R)-4-[cyclohexyloxy-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 5279196
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
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[cyclopentyloxy-(4-methylphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;[(3aR,4S,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[cyclopentyloxy-(4-methylphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 90923393
tert-butyl N-[4-[(3-aminophenyl)sulfonyl-cyclopentyloxyamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 22997008
[(3R,3aS,7aR)-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-3-yl] N-[(2S,3R)-4-[cyclopentyloxy-(4-methylphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;[(3S,3aR,7aS)-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-3-yl] N-[(2S,3R)-4-[cyclopentyloxy-(4-methylphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 91431016
[(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
2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[(2S)-4-[cyclohexyloxy-(4-nitrophenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 59090738

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-4-[cyclohexyloxy-(4-hydroxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid?
The IUPAC name of [(2S,3R)-4-[cyclohexyloxy-(4-hydroxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid (CID 87740746) is [(2S,3R)-4-[cyclohexyloxy-(4-hydroxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid.
What is the SMILES notation for [(2S,3R)-4-[cyclohexyloxy-(4-hydroxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid?
The canonical SMILES for [(2S,3R)-4-[cyclohexyloxy-(4-hydroxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid is O=C(O)N[C@@H](Cc1ccccc1)[C@H](O)CN(OC1CCCCC1)S(=O)(=O)c1ccc(O)cc1.
What is the InChIKey of [(2S,3R)-4-[cyclohexyloxy-(4-hydroxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid?
The InChIKey is XJNVENRBBHHSAB-FCHUYYIVSA-N. The full InChI is InChI=1S/C23H30N2O7S/c26-18-11-13-20(14-12-18)33(30,31)25(32-19-9-5-2-6-10-19)16-22(27)21(24-23(28)29)15-17-7-3-1-4-8-17/h1,3-4,7-8,11-14,19,21-22,24,26-27H,2,5-6,9-10,15-16H2,(H,28,29)/t21-,22+/m0/s1.
What are the key properties of [(2S,3R)-4-[cyclohexyloxy-(4-hydroxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid?
[(2S,3R)-4-[cyclohexyloxy-(4-hydroxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid has a molecular weight of 478.57 g/mol, XLogP of 2.89, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-4-[cyclohexyloxy-(4-hydroxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid is sourced from PubChem (CID 87740746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).