4-[[methyl-[2-[(4-methylphenyl)sulfonylamino]ethyl]carbamoyl]amino]butanoic acid

C15H23N3O5S — CID 122023077

IUPAC4-[[methyl-[2-[(4-methylphenyl)sulfonylamino]ethyl]carbamoyl]amino]butanoic acid
SMILESCc1ccc(S(=O)(=O)NCCN(C)C(=O)NCCCC(=O)O)cc1
InChIInChI=1S/C15H23N3O5S/c1-12-5-7-13(8-6-12)24(22,23)17-10-11-18(2)15(21)16-9-3-4-14(19)20/h5-8,17H,3-4,9-11H2,1-2H3,(H,16,21)(H,19,20)
InChIKeyVOCBNHBPNVPDBD-UHFFFAOYSA-N
MW357.43 g/mol
LogP0.78
Rot. Bonds9

About 4-[[methyl-[2-[(4-methylphenyl)sulfonylamino]ethyl]carbamoyl]amino]butanoic acid

4-[[methyl-[2-[(4-methylphenyl)sulfonylamino]ethyl]carbamoyl]amino]butanoic acid (PubChem CID 122023077) has the molecular formula C15H23N3O5S and a molecular weight of 357.43 g/mol. Its IUPAC name is 4-[[methyl-[2-[(4-methylphenyl)sulfonylamino]ethyl]carbamoyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[methyl-[2-[(4-methylphenyl)sulfonylamino]ethyl]carbamoyl]amino]butanoic acid
PubChem CID122023077
Molecular FormulaC15H23N3O5S
Molecular Weight357.43 g/mol
Exact Mass357.14
IUPAC Name4-[[methyl-[2-[(4-methylphenyl)sulfonylamino]ethyl]carbamoyl]amino]butanoic acid
SMILESCc1ccc(S(=O)(=O)NCCN(C)C(=O)NCCCC(=O)O)cc1
InChIInChI=1S/C15H23N3O5S/c1-12-5-7-13(8-6-12)24(22,23)17-10-11-18(2)15(21)16-9-3-4-14(19)20/h5-8,17H,3-4,9-11H2,1-2H3,(H,16,21)(H,19,20)
InChIKeyVOCBNHBPNVPDBD-UHFFFAOYSA-N
XLogP0.78
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.43
LogP ≤ 50.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[3-[(4-methylphenyl)sulfonylamino]propylcarbamoylamino]propanoic acid
CID 131908004
4-methyl-N-[3-[(4-methylphenyl)sulfonyl-[2-[(4-methylphenyl)sulfonyl-[3-[(4-methylphenyl)sulfonylamino]propyl]amino]ethyl]amino]propyl]benzenesulfonamide
CID 3090848
N-[2-(dimethylamino)ethyl]-4-methylbenzenesulfonamide;propane
CID 143460096
N-[2-[(4-methylphenyl)sulfonylamino]ethyl]-N-propan-2-ylacetamide
CID 113052047
N-[2-[1,1-dicyanoprop-1-en-2-yl(methyl)amino]ethyl]-4-methylbenzenesulfonamide
CID 11067107
4-[[methyl(propyl)carbamoyl]amino]butanoic acid
CID 61195680
3-amino-N,2-dimethyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]butanamide;hydrochloride
CID 120501754
N-[3-[(4-methylphenyl)sulfonylamino]propyl]propanamide
CID 14382253
6-[2-carboxyethyl-(4-methylphenyl)sulfonylamino]hexanoic acid
CID 86217743
4-(methylamino)-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]butanamide
CID 119704161
3-(2-aminophenyl)-N-methyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]propanamide
CID 120611436
2-(2-methoxyethylamino)-N-methyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]acetamide
CID 119807198

Frequently Asked Questions

What is the IUPAC name of 4-[[methyl-[2-[(4-methylphenyl)sulfonylamino]ethyl]carbamoyl]amino]butanoic acid?
The IUPAC name of 4-[[methyl-[2-[(4-methylphenyl)sulfonylamino]ethyl]carbamoyl]amino]butanoic acid (CID 122023077) is 4-[[methyl-[2-[(4-methylphenyl)sulfonylamino]ethyl]carbamoyl]amino]butanoic acid.
What is the SMILES notation for 4-[[methyl-[2-[(4-methylphenyl)sulfonylamino]ethyl]carbamoyl]amino]butanoic acid?
The canonical SMILES for 4-[[methyl-[2-[(4-methylphenyl)sulfonylamino]ethyl]carbamoyl]amino]butanoic acid is Cc1ccc(S(=O)(=O)NCCN(C)C(=O)NCCCC(=O)O)cc1.
What is the InChIKey of 4-[[methyl-[2-[(4-methylphenyl)sulfonylamino]ethyl]carbamoyl]amino]butanoic acid?
The InChIKey is VOCBNHBPNVPDBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O5S/c1-12-5-7-13(8-6-12)24(22,23)17-10-11-18(2)15(21)16-9-3-4-14(19)20/h5-8,17H,3-4,9-11H2,1-2H3,(H,16,21)(H,19,20).
What are the key properties of 4-[[methyl-[2-[(4-methylphenyl)sulfonylamino]ethyl]carbamoyl]amino]butanoic acid?
4-[[methyl-[2-[(4-methylphenyl)sulfonylamino]ethyl]carbamoyl]amino]butanoic acid has a molecular weight of 357.43 g/mol, XLogP of 0.78, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[methyl-[2-[(4-methylphenyl)sulfonylamino]ethyl]carbamoyl]amino]butanoic acid is sourced from PubChem (CID 122023077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).