3-methyl-2-[4-[4-(phenylcarbamoyloxy)phenyl]-N-sulfinoanilino]butanoic acid

C24H24N2O6S — CID 67110804

IUPAC3-methyl-2-[4-[4-(phenylcarbamoyloxy)phenyl]-N-sulfinoanilino]butanoic acid
SMILESCC(C)C(C(=O)O)N(c1ccc(-c2ccc(OC(=O)Nc3ccccc3)cc2)cc1)S(=O)O
InChIInChI=1S/C24H24N2O6S/c1-16(2)22(23(27)28)26(33(30)31)20-12-8-17(9-13-20)18-10-14-21(15-11-18)32-24(29)25-19-6-4-3-5-7-19/h3-16,22H,1-2H3,(H,25,29)(H,27,28)(H,30,31)
InChIKeyLGFQHMNHDPAPMO-UHFFFAOYSA-N
MW468.53 g/mol
LogP5.02
Rot. Bonds8

About 3-methyl-2-[4-[4-(phenylcarbamoyloxy)phenyl]-N-sulfinoanilino]butanoic acid

3-methyl-2-[4-[4-(phenylcarbamoyloxy)phenyl]-N-sulfinoanilino]butanoic acid (PubChem CID 67110804) has the molecular formula C24H24N2O6S and a molecular weight of 468.53 g/mol. Its IUPAC name is 3-methyl-2-[4-[4-(phenylcarbamoyloxy)phenyl]-N-sulfinoanilino]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[4-[4-(phenylcarbamoyloxy)phenyl]-N-sulfinoanilino]butanoic acid
PubChem CID67110804
Molecular FormulaC24H24N2O6S
Molecular Weight468.53 g/mol
Exact Mass468.14
IUPAC Name3-methyl-2-[4-[4-(phenylcarbamoyloxy)phenyl]-N-sulfinoanilino]butanoic acid
SMILESCC(C)C(C(=O)O)N(c1ccc(-c2ccc(OC(=O)Nc3ccccc3)cc2)cc1)S(=O)O
InChIInChI=1S/C24H24N2O6S/c1-16(2)22(23(27)28)26(33(30)31)20-12-8-17(9-13-20)18-10-14-21(15-11-18)32-24(29)25-19-6-4-3-5-7-19/h3-16,22H,1-2H3,(H,25,29)(H,27,28)(H,30,31)
InChIKeyLGFQHMNHDPAPMO-UHFFFAOYSA-N
XLogP5.02
TPSA116.17 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.53
LogP ≤ 55.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-acetamidophenyl) N-phenylcarbamate
CID 58706000
2-[4-[4-[[5-(1-chloroethenyl)-4-methoxy-3-methyl-1-benzofuran-2-carbonyl]amino]phenyl]-N-sulfinoanilino]-3-methylbutanoic acid
CID 91552529
(4-phenylphenyl) N-[4-[[4-[(4-phenylphenoxy)carbonylamino]phenyl]methyl]phenyl]carbamate
CID 67179519
1-(2-anilino-2-oxoethyl)-4-[4-[[3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-sulfinatoamino]phenyl]benzene
CID 91806295
2-[[4-[4-[(4-fluorophenyl)carbamoyloxy]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid
CID 67110815
(3,5-dimethoxyphenyl) N-phenylcarbamate
CID 23281948
N-phenyl-2-(4-phenylphenoxy)propanamide
CID 2969640
[4-(dimethylamino)-3-propan-2-ylphenyl] N-phenylcarbamate;iodomethane
CID 23621709
phenyl N-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]carbamate
CID 7084930
phenyl N-(4-carbamoylphenyl)carbamate
CID 60631229
1,1,1-trifluoropropan-2-yl N-phenylcarbamate
CID 134123596
[4-(phenoxycarbonylamino)phenyl] 2-methylprop-2-enoate
CID 19076921

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[4-[4-(phenylcarbamoyloxy)phenyl]-N-sulfinoanilino]butanoic acid?
The IUPAC name of 3-methyl-2-[4-[4-(phenylcarbamoyloxy)phenyl]-N-sulfinoanilino]butanoic acid (CID 67110804) is 3-methyl-2-[4-[4-(phenylcarbamoyloxy)phenyl]-N-sulfinoanilino]butanoic acid.
What is the SMILES notation for 3-methyl-2-[4-[4-(phenylcarbamoyloxy)phenyl]-N-sulfinoanilino]butanoic acid?
The canonical SMILES for 3-methyl-2-[4-[4-(phenylcarbamoyloxy)phenyl]-N-sulfinoanilino]butanoic acid is CC(C)C(C(=O)O)N(c1ccc(-c2ccc(OC(=O)Nc3ccccc3)cc2)cc1)S(=O)O.
What is the InChIKey of 3-methyl-2-[4-[4-(phenylcarbamoyloxy)phenyl]-N-sulfinoanilino]butanoic acid?
The InChIKey is LGFQHMNHDPAPMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O6S/c1-16(2)22(23(27)28)26(33(30)31)20-12-8-17(9-13-20)18-10-14-21(15-11-18)32-24(29)25-19-6-4-3-5-7-19/h3-16,22H,1-2H3,(H,25,29)(H,27,28)(H,30,31).
What are the key properties of 3-methyl-2-[4-[4-(phenylcarbamoyloxy)phenyl]-N-sulfinoanilino]butanoic acid?
3-methyl-2-[4-[4-(phenylcarbamoyloxy)phenyl]-N-sulfinoanilino]butanoic acid has a molecular weight of 468.53 g/mol, XLogP of 5.02, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[4-[4-(phenylcarbamoyloxy)phenyl]-N-sulfinoanilino]butanoic acid is sourced from PubChem (CID 67110804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).