4-amino-2-phenylmethoxycarbonyl-4-sulfamoylbutanoic acid

C12H16N2O6S — CID 174331806

IUPAC4-amino-2-phenylmethoxycarbonyl-4-sulfamoylbutanoic acid
SMILESNC(CC(C(=O)O)C(=O)OCc1ccccc1)S(N)(=O)=O
InChIInChI=1S/C12H16N2O6S/c13-10(21(14,18)19)6-9(11(15)16)12(17)20-7-8-4-2-1-3-5-8/h1-5,9-10H,6-7,13H2,(H,15,16)(H2,14,18,19)
InChIKeySRVQVLCLXAPLAO-UHFFFAOYSA-N
MW316.33 g/mol
LogP-0.61
Rot. Bonds7

About 4-amino-2-phenylmethoxycarbonyl-4-sulfamoylbutanoic acid

4-amino-2-phenylmethoxycarbonyl-4-sulfamoylbutanoic acid (PubChem CID 174331806) has the molecular formula C12H16N2O6S and a molecular weight of 316.33 g/mol. Its IUPAC name is 4-amino-2-phenylmethoxycarbonyl-4-sulfamoylbutanoic acid.

Molecular Properties

Compound Name4-amino-2-phenylmethoxycarbonyl-4-sulfamoylbutanoic acid
PubChem CID174331806
Molecular FormulaC12H16N2O6S
Molecular Weight316.33 g/mol
Exact Mass316.07
IUPAC Name4-amino-2-phenylmethoxycarbonyl-4-sulfamoylbutanoic acid
SMILESNC(CC(C(=O)O)C(=O)OCc1ccccc1)S(N)(=O)=O
InChIInChI=1S/C12H16N2O6S/c13-10(21(14,18)19)6-9(11(15)16)12(17)20-7-8-4-2-1-3-5-8/h1-5,9-10H,6-7,13H2,(H,15,16)(H2,14,18,19)
InChIKeySRVQVLCLXAPLAO-UHFFFAOYSA-N
XLogP-0.61
TPSA149.78 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.33
LogP ≤ 5-0.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 4-amino-2-phenylmethoxycarbonyl-4-sulfamoylbutanoic 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

tetrabenzyl propane-1,1,3,3-tetracarboxylate
CID 139256040
4-methyl-2-phenylmethoxycarbonylpentanoic acid
CID 54223940
2-[amino(sulfamoyl)methyl]-3-oxo-3-phenylmethoxypropanoic acid
CID 174251268
dibenzyl 2-(2,2-difluoroethyl)propanedioate
CID 177361519
4-oxo-4-phenylmethoxy-3-phenylmethoxycarbonylbutanoic acid
CID 23598271
2,3-dihydroxy-4-oxo-4-phenylmethoxybutanoic acid
CID 19925824
benzyl (2S,3R)-3-amino-2-hydroxy-4-phenylbutanoate
CID 13210432
benzyl 2-amino-2-hydroxyacetate
CID 123342440
(2R)-2-phenylmethoxycarbonylpent-4-enoic acid
CID 66844802
4,4,4-trifluoro-2-phenylmethoxycarbonylbutanoic acid
CID 141229055
benzyl 3-amino-3-phenyl-2-(sulfamoylmethyl)propanoate
CID 174669544
benzyl (2S)-2-aminopropanoate
CID 726858

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-phenylmethoxycarbonyl-4-sulfamoylbutanoic acid?
The IUPAC name of 4-amino-2-phenylmethoxycarbonyl-4-sulfamoylbutanoic acid (CID 174331806) is 4-amino-2-phenylmethoxycarbonyl-4-sulfamoylbutanoic acid.
What is the SMILES notation for 4-amino-2-phenylmethoxycarbonyl-4-sulfamoylbutanoic acid?
The canonical SMILES for 4-amino-2-phenylmethoxycarbonyl-4-sulfamoylbutanoic acid is NC(CC(C(=O)O)C(=O)OCc1ccccc1)S(N)(=O)=O.
What is the InChIKey of 4-amino-2-phenylmethoxycarbonyl-4-sulfamoylbutanoic acid?
The InChIKey is SRVQVLCLXAPLAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O6S/c13-10(21(14,18)19)6-9(11(15)16)12(17)20-7-8-4-2-1-3-5-8/h1-5,9-10H,6-7,13H2,(H,15,16)(H2,14,18,19).
What are the key properties of 4-amino-2-phenylmethoxycarbonyl-4-sulfamoylbutanoic acid?
4-amino-2-phenylmethoxycarbonyl-4-sulfamoylbutanoic acid has a molecular weight of 316.33 g/mol, XLogP of -0.61, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-phenylmethoxycarbonyl-4-sulfamoylbutanoic acid is sourced from PubChem (CID 174331806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).