4-[4-(benzenesulfonyloxy)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid

C21H25NO7S — CID 23034190

IUPAC4-[4-(benzenesulfonyloxy)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
SMILESCC(C)(C)OC(=O)NC(CC(=O)O)Cc1ccc(OS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C21H25NO7S/c1-21(2,3)28-20(25)22-16(14-19(23)24)13-15-9-11-17(12-10-15)29-30(26,27)18-7-5-4-6-8-18/h4-12,16H,13-14H2,1-3H3,(H,22,25)(H,23,24)
InChIKeyPKZWKKJPRDFUCI-UHFFFAOYSA-N
MW435.50 g/mol
LogP3.36
Rot. Bonds8

About 4-[4-(benzenesulfonyloxy)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid

4-[4-(benzenesulfonyloxy)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid (PubChem CID 23034190) has the molecular formula C21H25NO7S and a molecular weight of 435.50 g/mol. Its IUPAC name is 4-[4-(benzenesulfonyloxy)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid.

Molecular Properties

Compound Name4-[4-(benzenesulfonyloxy)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
PubChem CID23034190
Molecular FormulaC21H25NO7S
Molecular Weight435.50 g/mol
Exact Mass435.14
IUPAC Name4-[4-(benzenesulfonyloxy)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
SMILESCC(C)(C)OC(=O)NC(CC(=O)O)Cc1ccc(OS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C21H25NO7S/c1-21(2,3)28-20(25)22-16(14-19(23)24)13-15-9-11-17(12-10-15)29-30(26,27)18-7-5-4-6-8-18/h4-12,16H,13-14H2,1-3H3,(H,22,25)(H,23,24)
InChIKeyPKZWKKJPRDFUCI-UHFFFAOYSA-N
XLogP3.36
TPSA119.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.50
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

5-[4-(benzenesulfonyloxy)phenyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 91405478
[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropyl]phenyl] benzenesulfonate
CID 23034546
(3S)-4-(4-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 14410547
(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-naphthalen-2-ylbutanoic acid
CID 7021578
(3S)-4-(4-iodophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 2761655
benzyl 2-[[4-(benzenesulfonyloxy)phenyl]methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 87298182
[4-[2-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl] 4-methylbenzenesulfonate
CID 23034069
3-[(4-methylphenyl)sulfonylamino]-4-[4-(4-methylphenyl)sulfonyloxyphenyl]butanoic acid
CID 162418962
benzyl 4-[4-(4-methylphenyl)sulfonyloxyphenyl]-3-(phenylmethoxycarbonylamino)butanoate
CID 87296809
3-[4-(4-methylphenyl)sulfonyloxyphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 23034284
3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(4-nitrophenyl)butanoic acid
CID 14769462
tert-butyl N-[4,4-bis(benzenesulfonyl)-4-fluoro-1-phenylbutan-2-yl]carbamate
CID 175456557

Frequently Asked Questions

What is the IUPAC name of 4-[4-(benzenesulfonyloxy)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The IUPAC name of 4-[4-(benzenesulfonyloxy)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid (CID 23034190) is 4-[4-(benzenesulfonyloxy)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid.
What is the SMILES notation for 4-[4-(benzenesulfonyloxy)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The canonical SMILES for 4-[4-(benzenesulfonyloxy)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid is CC(C)(C)OC(=O)NC(CC(=O)O)Cc1ccc(OS(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of 4-[4-(benzenesulfonyloxy)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The InChIKey is PKZWKKJPRDFUCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO7S/c1-21(2,3)28-20(25)22-16(14-19(23)24)13-15-9-11-17(12-10-15)29-30(26,27)18-7-5-4-6-8-18/h4-12,16H,13-14H2,1-3H3,(H,22,25)(H,23,24).
What are the key properties of 4-[4-(benzenesulfonyloxy)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
4-[4-(benzenesulfonyloxy)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid has a molecular weight of 435.50 g/mol, XLogP of 3.36, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(benzenesulfonyloxy)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid is sourced from PubChem (CID 23034190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).