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

C22H28N2O7S — CID 154310813

IUPAC[(2S,3R)-4-cyclopentyloxy-3-hydroxy-4-[(3-hydroxyphenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamic acid
SMILESO=C(O)N[C@@H](Cc1ccccc1)[C@@H](O)C(NS(=O)(=O)c1cccc(O)c1)OC1CCCC1
InChIInChI=1S/C22H28N2O7S/c25-16-9-6-12-18(14-16)32(29,30)24-21(31-17-10-4-5-11-17)20(26)19(23-22(27)28)13-15-7-2-1-3-8-15/h1-3,6-9,12,14,17,19-21,23-26H,4-5,10-11,13H2,(H,27,28)/t19-,20+,21?/m0/s1
InChIKeyHNUNOBUSSRDTRZ-MCOCGALXSA-N
MW464.54 g/mol
LogP2.20
Rot. Bonds10

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

[(2S,3R)-4-cyclopentyloxy-3-hydroxy-4-[(3-hydroxyphenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamic acid (PubChem CID 154310813) has the molecular formula C22H28N2O7S and a molecular weight of 464.54 g/mol. Its IUPAC name is [(2S,3R)-4-cyclopentyloxy-3-hydroxy-4-[(3-hydroxyphenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(2S,3R)-4-cyclopentyloxy-3-hydroxy-4-[(3-hydroxyphenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamic acid
PubChem CID154310813
Molecular FormulaC22H28N2O7S
Molecular Weight464.54 g/mol
Exact Mass464.16
IUPAC Name[(2S,3R)-4-cyclopentyloxy-3-hydroxy-4-[(3-hydroxyphenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamic acid
SMILESO=C(O)N[C@@H](Cc1ccccc1)[C@@H](O)C(NS(=O)(=O)c1cccc(O)c1)OC1CCCC1
InChIInChI=1S/C22H28N2O7S/c25-16-9-6-12-18(14-16)32(29,30)24-21(31-17-10-4-5-11-17)20(26)19(23-22(27)28)13-15-7-2-1-3-8-15/h1-3,6-9,12,14,17,19-21,23-26H,4-5,10-11,13H2,(H,27,28)/t19-,20+,21?/m0/s1
InChIKeyHNUNOBUSSRDTRZ-MCOCGALXSA-N
XLogP2.20
TPSA145.19 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.54
LogP ≤ 52.20
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(3aR,4S,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-cyclopentyloxy-3-hydroxy-4-[(3-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate
CID 69223207
[(2S,3S)-4-[(3-aminophenyl)sulfonyl-cyclopentyloxyamino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
CID 87740373
[(2S,3R)-4-[cyclohexyloxy-(4-hydroxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
CID 87740746
[(2S,3R)-4-[[3-[(2-amino-2-oxoethyl)amino]phenyl]sulfonyl-cyclopentyloxyamino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
CID 57264410
[(2S,3S)-4-(cyclohexyloxyamino)-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
CID 87741183
N-[3,4-dihydroxy-5-[[2-(3-hydroxyphenyl)acetyl]amino]-1,6-diphenylhexan-2-yl]-2-(3-hydroxyphenyl)acetamide
CID 20978713
[(2S,3R)-4-[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-4-[cyclohexyloxy-(3-phenylmethoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
CID 87919341
[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(cyclohexyloxy)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
CID 87740680
tert-butyl N-[(2S,3R)-4-(cyclohexylmethoxy)-3-hydroxy-4-[(4-methoxyphenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate
CID 69224845
[(2S,3R)-8-cyano-4-[[3-(dimethylamino)phenyl]sulfonylamino]-3-hydroxy-6,6-dimethyl-1-phenyloctan-2-yl]carbamic acid
CID 67091954
3-[(3-hydroxyphenyl)sulfonylamino]-3-phenylpropanoate
CID 22602745
[(2S,3R)-4-[(2-amino-3H-benzimidazol-5-yl)sulfonyl-cyclopentyloxyamino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
CID 154323246

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-4-cyclopentyloxy-3-hydroxy-4-[(3-hydroxyphenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamic acid?
The IUPAC name of [(2S,3R)-4-cyclopentyloxy-3-hydroxy-4-[(3-hydroxyphenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamic acid (CID 154310813) is [(2S,3R)-4-cyclopentyloxy-3-hydroxy-4-[(3-hydroxyphenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamic acid.
What is the SMILES notation for [(2S,3R)-4-cyclopentyloxy-3-hydroxy-4-[(3-hydroxyphenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamic acid?
The canonical SMILES for [(2S,3R)-4-cyclopentyloxy-3-hydroxy-4-[(3-hydroxyphenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamic acid is O=C(O)N[C@@H](Cc1ccccc1)[C@@H](O)C(NS(=O)(=O)c1cccc(O)c1)OC1CCCC1.
What is the InChIKey of [(2S,3R)-4-cyclopentyloxy-3-hydroxy-4-[(3-hydroxyphenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamic acid?
The InChIKey is HNUNOBUSSRDTRZ-MCOCGALXSA-N. The full InChI is InChI=1S/C22H28N2O7S/c25-16-9-6-12-18(14-16)32(29,30)24-21(31-17-10-4-5-11-17)20(26)19(23-22(27)28)13-15-7-2-1-3-8-15/h1-3,6-9,12,14,17,19-21,23-26H,4-5,10-11,13H2,(H,27,28)/t19-,20+,21?/m0/s1.
What are the key properties of [(2S,3R)-4-cyclopentyloxy-3-hydroxy-4-[(3-hydroxyphenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamic acid?
[(2S,3R)-4-cyclopentyloxy-3-hydroxy-4-[(3-hydroxyphenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamic acid has a molecular weight of 464.54 g/mol, XLogP of 2.20, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-4-cyclopentyloxy-3-hydroxy-4-[(3-hydroxyphenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamic acid is sourced from PubChem (CID 154310813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).