4-[2-(tert-butylsulfonylcarbamoyl)-8-[[4-(4-phenylbutoxy)benzoyl]amino]-2,3-dihydro-1,4-benzoxazin-4-yl]butanoic acid

C34H41N3O8S — CID 23124619

IUPAC4-[2-(tert-butylsulfonylcarbamoyl)-8-[[4-(4-phenylbutoxy)benzoyl]amino]-2,3-dihydro-1,4-benzoxazin-4-yl]butanoic acid
SMILESCC(C)(C)S(=O)(=O)NC(=O)C1CN(CCCC(=O)O)c2cccc(NC(=O)c3ccc(OCCCCc4ccccc4)cc3)c2O1
InChIInChI=1S/C34H41N3O8S/c1-34(2,3)46(42,43)36-33(41)29-23-37(21-10-16-30(38)39)28-15-9-14-27(31(28)45-29)35-32(40)25-17-19-26(20-18-25)44-22-8-7-13-24-11-5-4-6-12-24/h4-6,9,11-12,14-15,17-20,29H,7-8,10,13,16,21-23H2,1-3H3,(H,35,40)(H,36,41)(H,38,39)
InChIKeyVCSBXEDDGHKBGG-UHFFFAOYSA-N
MW651.78 g/mol
LogP5.02
Rot. Bonds14

About 4-[2-(tert-butylsulfonylcarbamoyl)-8-[[4-(4-phenylbutoxy)benzoyl]amino]-2,3-dihydro-1,4-benzoxazin-4-yl]butanoic acid

4-[2-(tert-butylsulfonylcarbamoyl)-8-[[4-(4-phenylbutoxy)benzoyl]amino]-2,3-dihydro-1,4-benzoxazin-4-yl]butanoic acid (PubChem CID 23124619) has the molecular formula C34H41N3O8S and a molecular weight of 651.78 g/mol. Its IUPAC name is 4-[2-(tert-butylsulfonylcarbamoyl)-8-[[4-(4-phenylbutoxy)benzoyl]amino]-2,3-dihydro-1,4-benzoxazin-4-yl]butanoic acid.

Molecular Properties

Compound Name4-[2-(tert-butylsulfonylcarbamoyl)-8-[[4-(4-phenylbutoxy)benzoyl]amino]-2,3-dihydro-1,4-benzoxazin-4-yl]butanoic acid
PubChem CID23124619
Molecular FormulaC34H41N3O8S
Molecular Weight651.78 g/mol
Exact Mass651.26
IUPAC Name4-[2-(tert-butylsulfonylcarbamoyl)-8-[[4-(4-phenylbutoxy)benzoyl]amino]-2,3-dihydro-1,4-benzoxazin-4-yl]butanoic acid
SMILESCC(C)(C)S(=O)(=O)NC(=O)C1CN(CCCC(=O)O)c2cccc(NC(=O)c3ccc(OCCCCc4ccccc4)cc3)c2O1
InChIInChI=1S/C34H41N3O8S/c1-34(2,3)46(42,43)36-33(41)29-23-37(21-10-16-30(38)39)28-15-9-14-27(31(28)45-29)35-32(40)25-17-19-26(20-18-25)44-22-8-7-13-24-11-5-4-6-12-24/h4-6,9,11-12,14-15,17-20,29H,7-8,10,13,16,21-23H2,1-3H3,(H,35,40)(H,36,41)(H,38,39)
InChIKeyVCSBXEDDGHKBGG-UHFFFAOYSA-N
XLogP5.02
TPSA151.34 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.78
LogP ≤ 55.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-(3-carboxypropyl)-8-[[4-[4-(4-methylphenyl)butoxy]benzoyl]amino]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 23124693
ethyl 4-(4-methoxy-4-oxobutyl)-8-[[4-(4-phenylbutoxy)benzoyl]amino]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 23124780
4-[8-[[4-(4-phenylbutoxy)benzoyl]amino]-2-(2H-tetrazol-5-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]butanoic acid
CID 11398820
4-(3-carboxypropyl)-8-[[4-(2-phenylmethoxyethoxy)benzoyl]amino]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 23124776
4-(3-carboxypropyl)-8-[[3-(2-phenylethoxy)benzoyl]amino]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 23124770
4-[2-(benzenesulfonylcarbamoyl)-8-[2-[4-(4-phenylbutoxy)phenyl]ethenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]butanoic acid
CID 68509299
4-(3-carboxypropyl)-7-[[4-(4-phenylbutoxy)benzoyl]amino]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 23124688
4-(4-methoxy-4-oxobutyl)-8-[[4-(4-phenylbutoxy)phenyl]methylamino]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 90899571
4-(3-carboxypropyl)-8-[2-[4-(4-phenoxybutyl)phenyl]ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 11443758
4-(3-carboxypropyl)-8-[(E)-2-[4-(5-phenylpentoxy)phenyl]ethenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 23124674
4-(2-carboxyethyl)-8-[[4-(4-phenylbutoxy)phenyl]methoxy]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 23124607
4-(3-carboxypropyl)-8-(quinoxaline-2-carbonylamino)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 23124602

Frequently Asked Questions

What is the IUPAC name of 4-[2-(tert-butylsulfonylcarbamoyl)-8-[[4-(4-phenylbutoxy)benzoyl]amino]-2,3-dihydro-1,4-benzoxazin-4-yl]butanoic acid?
The IUPAC name of 4-[2-(tert-butylsulfonylcarbamoyl)-8-[[4-(4-phenylbutoxy)benzoyl]amino]-2,3-dihydro-1,4-benzoxazin-4-yl]butanoic acid (CID 23124619) is 4-[2-(tert-butylsulfonylcarbamoyl)-8-[[4-(4-phenylbutoxy)benzoyl]amino]-2,3-dihydro-1,4-benzoxazin-4-yl]butanoic acid.
What is the SMILES notation for 4-[2-(tert-butylsulfonylcarbamoyl)-8-[[4-(4-phenylbutoxy)benzoyl]amino]-2,3-dihydro-1,4-benzoxazin-4-yl]butanoic acid?
The canonical SMILES for 4-[2-(tert-butylsulfonylcarbamoyl)-8-[[4-(4-phenylbutoxy)benzoyl]amino]-2,3-dihydro-1,4-benzoxazin-4-yl]butanoic acid is CC(C)(C)S(=O)(=O)NC(=O)C1CN(CCCC(=O)O)c2cccc(NC(=O)c3ccc(OCCCCc4ccccc4)cc3)c2O1.
What is the InChIKey of 4-[2-(tert-butylsulfonylcarbamoyl)-8-[[4-(4-phenylbutoxy)benzoyl]amino]-2,3-dihydro-1,4-benzoxazin-4-yl]butanoic acid?
The InChIKey is VCSBXEDDGHKBGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41N3O8S/c1-34(2,3)46(42,43)36-33(41)29-23-37(21-10-16-30(38)39)28-15-9-14-27(31(28)45-29)35-32(40)25-17-19-26(20-18-25)44-22-8-7-13-24-11-5-4-6-12-24/h4-6,9,11-12,14-15,17-20,29H,7-8,10,13,16,21-23H2,1-3H3,(H,35,40)(H,36,41)(H,38,39).
What are the key properties of 4-[2-(tert-butylsulfonylcarbamoyl)-8-[[4-(4-phenylbutoxy)benzoyl]amino]-2,3-dihydro-1,4-benzoxazin-4-yl]butanoic acid?
4-[2-(tert-butylsulfonylcarbamoyl)-8-[[4-(4-phenylbutoxy)benzoyl]amino]-2,3-dihydro-1,4-benzoxazin-4-yl]butanoic acid has a molecular weight of 651.78 g/mol, XLogP of 5.02, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(tert-butylsulfonylcarbamoyl)-8-[[4-(4-phenylbutoxy)benzoyl]amino]-2,3-dihydro-1,4-benzoxazin-4-yl]butanoic acid is sourced from PubChem (CID 23124619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).