4-hydroxy-2-[3-[[2-hydroxy-3-(oxolan-3-yloxycarbonylamino)-4-phenylbutyl]amino]-2-methylpropyl]benzenesulfinic acid

C25H34N2O7S — CID 163936346

IUPAC4-hydroxy-2-[3-[[2-hydroxy-3-(oxolan-3-yloxycarbonylamino)-4-phenylbutyl]amino]-2-methylpropyl]benzenesulfinic acid
SMILESCC(CNCC(O)C(Cc1ccccc1)NC(=O)OC1CCOC1)Cc1cc(O)ccc1S(=O)O
InChIInChI=1S/C25H34N2O7S/c1-17(11-19-13-20(28)7-8-24(19)35(31)32)14-26-15-23(29)22(12-18-5-3-2-4-6-18)27-25(30)34-21-9-10-33-16-21/h2-8,13,17,21-23,26,28-29H,9-12,14-16H2,1H3,(H,27,30)(H,31,32)
InChIKeyBEJJOHONOGUKRC-UHFFFAOYSA-N
MW506.62 g/mol
LogP2.23
Rot. Bonds12

About 4-hydroxy-2-[3-[[2-hydroxy-3-(oxolan-3-yloxycarbonylamino)-4-phenylbutyl]amino]-2-methylpropyl]benzenesulfinic acid

4-hydroxy-2-[3-[[2-hydroxy-3-(oxolan-3-yloxycarbonylamino)-4-phenylbutyl]amino]-2-methylpropyl]benzenesulfinic acid (PubChem CID 163936346) has the molecular formula C25H34N2O7S and a molecular weight of 506.62 g/mol. Its IUPAC name is 4-hydroxy-2-[3-[[2-hydroxy-3-(oxolan-3-yloxycarbonylamino)-4-phenylbutyl]amino]-2-methylpropyl]benzenesulfinic acid.

Molecular Properties

Compound Name4-hydroxy-2-[3-[[2-hydroxy-3-(oxolan-3-yloxycarbonylamino)-4-phenylbutyl]amino]-2-methylpropyl]benzenesulfinic acid
PubChem CID163936346
Molecular FormulaC25H34N2O7S
Molecular Weight506.62 g/mol
Exact Mass506.21
IUPAC Name4-hydroxy-2-[3-[[2-hydroxy-3-(oxolan-3-yloxycarbonylamino)-4-phenylbutyl]amino]-2-methylpropyl]benzenesulfinic acid
SMILESCC(CNCC(O)C(Cc1ccccc1)NC(=O)OC1CCOC1)Cc1cc(O)ccc1S(=O)O
InChIInChI=1S/C25H34N2O7S/c1-17(11-19-13-20(28)7-8-24(19)35(31)32)14-26-15-23(29)22(12-18-5-3-2-4-6-18)27-25(30)34-21-9-10-33-16-21/h2-8,13,17,21-23,26,28-29H,9-12,14-16H2,1H3,(H,27,30)(H,31,32)
InChIKeyBEJJOHONOGUKRC-UHFFFAOYSA-N
XLogP2.23
TPSA137.35 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.62
LogP ≤ 52.23
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Analyze 4-hydroxy-2-[3-[[2-hydroxy-3-(oxolan-3-yloxycarbonylamino)-4-phenylbutyl]amino]-2-methylpropyl]benzenesulfinic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

oxolan-3-yl N-[4-(cyclopentyloxyamino)-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 22997110
[(3S)-oxolan-3-yl] N-[(2S,3R)-4-[benzenesulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 121312254
tert-butyl N-[(2S,3R)-3-hydroxy-4-(oxan-4-ylmethylamino)-1-phenylbutan-2-yl]carbamate
CID 69428367
methyl (2S)-2-[[(3S)-oxolan-3-yl]oxycarbonylamino]-3-phenylpropanoate
CID 11346891
[(3S)-oxolan-3-yl] N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-(2-oxo-3-phenyl-1,3-oxazolidine-5-carbonyl)amino]-1-phenylbutan-2-yl]carbamate
CID 123921955
[(3S)-oxolan-3-yl] N-[4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;sulfuric acid
CID 175469431
[(3S)-oxolan-3-yl] N-[(3S)-4-[(4-acetamidophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 22868220
[(3S)-oxolan-3-yl] N-[(3S)-3-hydroxy-4-[2-methylpropyl(pyridin-3-ylsulfonyl)amino]-1-phenylbutan-2-yl]carbamate
CID 54574691
[(3S)-oxolan-3-yl] N-[(2S)-4-chloro-3-oxo-1-phenylbutan-2-yl]carbamate
CID 11426934
[(3S)-oxolan-3-yl] N-[(3S)-4-[cyclopentylmethyl-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 22868228
[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-1-phenylbutan-2-yl]-(oxolan-3-yl)carbamic acid
CID 57366655
[(3S)-oxolan-3-yl] N-[(2S,3R)-4-[3H-benzimidazol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 3013373

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2-[3-[[2-hydroxy-3-(oxolan-3-yloxycarbonylamino)-4-phenylbutyl]amino]-2-methylpropyl]benzenesulfinic acid?
The IUPAC name of 4-hydroxy-2-[3-[[2-hydroxy-3-(oxolan-3-yloxycarbonylamino)-4-phenylbutyl]amino]-2-methylpropyl]benzenesulfinic acid (CID 163936346) is 4-hydroxy-2-[3-[[2-hydroxy-3-(oxolan-3-yloxycarbonylamino)-4-phenylbutyl]amino]-2-methylpropyl]benzenesulfinic acid.
What is the SMILES notation for 4-hydroxy-2-[3-[[2-hydroxy-3-(oxolan-3-yloxycarbonylamino)-4-phenylbutyl]amino]-2-methylpropyl]benzenesulfinic acid?
The canonical SMILES for 4-hydroxy-2-[3-[[2-hydroxy-3-(oxolan-3-yloxycarbonylamino)-4-phenylbutyl]amino]-2-methylpropyl]benzenesulfinic acid is CC(CNCC(O)C(Cc1ccccc1)NC(=O)OC1CCOC1)Cc1cc(O)ccc1S(=O)O.
What is the InChIKey of 4-hydroxy-2-[3-[[2-hydroxy-3-(oxolan-3-yloxycarbonylamino)-4-phenylbutyl]amino]-2-methylpropyl]benzenesulfinic acid?
The InChIKey is BEJJOHONOGUKRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O7S/c1-17(11-19-13-20(28)7-8-24(19)35(31)32)14-26-15-23(29)22(12-18-5-3-2-4-6-18)27-25(30)34-21-9-10-33-16-21/h2-8,13,17,21-23,26,28-29H,9-12,14-16H2,1H3,(H,27,30)(H,31,32).
What are the key properties of 4-hydroxy-2-[3-[[2-hydroxy-3-(oxolan-3-yloxycarbonylamino)-4-phenylbutyl]amino]-2-methylpropyl]benzenesulfinic acid?
4-hydroxy-2-[3-[[2-hydroxy-3-(oxolan-3-yloxycarbonylamino)-4-phenylbutyl]amino]-2-methylpropyl]benzenesulfinic acid has a molecular weight of 506.62 g/mol, XLogP of 2.23, 12 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2-[3-[[2-hydroxy-3-(oxolan-3-yloxycarbonylamino)-4-phenylbutyl]amino]-2-methylpropyl]benzenesulfinic acid is sourced from PubChem (CID 163936346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).