[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(cyclohexyloxy)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid

C24H30N2O8S — CID 87740680

IUPAC[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(cyclohexyloxy)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
SMILESO=C(O)N[C@@H](Cc1ccccc1)[C@H](O)CN(OC1CCCCC1)S(=O)(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C24H30N2O8S/c27-21(20(25-24(28)29)13-17-7-3-1-4-8-17)15-26(34-18-9-5-2-6-10-18)35(30,31)19-11-12-22-23(14-19)33-16-32-22/h1,3-4,7-8,11-12,14,18,20-21,25,27H,2,5-6,9-10,13,15-16H2,(H,28,29)/t20-,21+/m0/s1
InChIKeyWZEIEVVTLUTKSE-LEWJYISDSA-N
MW506.58 g/mol
LogP2.91
Rot. Bonds10

About [(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(cyclohexyloxy)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid

[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(cyclohexyloxy)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid (PubChem CID 87740680) has the molecular formula C24H30N2O8S and a molecular weight of 506.58 g/mol. Its IUPAC name is [(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(cyclohexyloxy)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(cyclohexyloxy)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
PubChem CID87740680
Molecular FormulaC24H30N2O8S
Molecular Weight506.58 g/mol
Exact Mass506.17
IUPAC Name[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(cyclohexyloxy)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
SMILESO=C(O)N[C@@H](Cc1ccccc1)[C@H](O)CN(OC1CCCCC1)S(=O)(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C24H30N2O8S/c27-21(20(25-24(28)29)13-17-7-3-1-4-8-17)15-26(34-18-9-5-2-6-10-18)35(30,31)19-11-12-22-23(14-19)33-16-32-22/h1,3-4,7-8,11-12,14,18,20-21,25,27H,2,5-6,9-10,13,15-16H2,(H,28,29)/t20-,21+/m0/s1
InChIKeyWZEIEVVTLUTKSE-LEWJYISDSA-N
XLogP2.91
TPSA134.63 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.58
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(2S,3R)-4-[cyclohexyloxy-(4-hydroxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
CID 87740746
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
[(2S,3S)-4-[(3-aminophenyl)sulfonyl-cyclopentyloxyamino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
CID 87740373
[(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
[(2S,3R)-4-[cyclopentyloxy-[4-(2-morpholin-4-ylethoxy)phenyl]sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
CID 57123161
tert-butyl N-[4-[(3-aminophenyl)sulfonyl-cyclopentyloxyamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 22997008
tert-butyl N-[(2S,3R)-4-[cyclohexyloxy-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 5279196
[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-(4-phenylmethoxyphenyl)butan-2-yl]carbamic acid
CID 69010308
[(3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(cyclopentyloxy)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] phosphanyliminophosphanyl carbonate;tert-butyl N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(cyclopentyloxy)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 158763789
N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-cyclopentyloxy-2,3-dihydro-1H-benzimidazole-5-sulfonamide
CID 58683447
[(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

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(cyclohexyloxy)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid?
The IUPAC name of [(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(cyclohexyloxy)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid (CID 87740680) is [(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(cyclohexyloxy)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid.
What is the SMILES notation for [(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(cyclohexyloxy)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid?
The canonical SMILES for [(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(cyclohexyloxy)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid is O=C(O)N[C@@H](Cc1ccccc1)[C@H](O)CN(OC1CCCCC1)S(=O)(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of [(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(cyclohexyloxy)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid?
The InChIKey is WZEIEVVTLUTKSE-LEWJYISDSA-N. The full InChI is InChI=1S/C24H30N2O8S/c27-21(20(25-24(28)29)13-17-7-3-1-4-8-17)15-26(34-18-9-5-2-6-10-18)35(30,31)19-11-12-22-23(14-19)33-16-32-22/h1,3-4,7-8,11-12,14,18,20-21,25,27H,2,5-6,9-10,13,15-16H2,(H,28,29)/t20-,21+/m0/s1.
What are the key properties of [(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(cyclohexyloxy)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid?
[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(cyclohexyloxy)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid has a molecular weight of 506.58 g/mol, XLogP of 2.91, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(cyclohexyloxy)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid is sourced from PubChem (CID 87740680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).