4-(2-benzylsulfinylethylcarbamoylamino)butanoic acid

C14H20N2O4S — CID 122002686

IUPAC4-(2-benzylsulfinylethylcarbamoylamino)butanoic acid
SMILESO=C(O)CCCNC(=O)NCCS(=O)Cc1ccccc1
InChIInChI=1S/C14H20N2O4S/c17-13(18)7-4-8-15-14(19)16-9-10-21(20)11-12-5-2-1-3-6-12/h1-3,5-6H,4,7-11H2,(H,17,18)(H2,15,16,19)
InChIKeyJWMAJRAUJOFOJM-UHFFFAOYSA-N
MW312.39 g/mol
LogP1.10
Rot. Bonds9

About 4-(2-benzylsulfinylethylcarbamoylamino)butanoic acid

4-(2-benzylsulfinylethylcarbamoylamino)butanoic acid (PubChem CID 122002686) has the molecular formula C14H20N2O4S and a molecular weight of 312.39 g/mol. Its IUPAC name is 4-(2-benzylsulfinylethylcarbamoylamino)butanoic acid.

Molecular Properties

Compound Name4-(2-benzylsulfinylethylcarbamoylamino)butanoic acid
PubChem CID122002686
Molecular FormulaC14H20N2O4S
Molecular Weight312.39 g/mol
Exact Mass312.11
IUPAC Name4-(2-benzylsulfinylethylcarbamoylamino)butanoic acid
SMILESO=C(O)CCCNC(=O)NCCS(=O)Cc1ccccc1
InChIInChI=1S/C14H20N2O4S/c17-13(18)7-4-8-15-14(19)16-9-10-21(20)11-12-5-2-1-3-6-12/h1-3,5-6H,4,7-11H2,(H,17,18)(H2,15,16,19)
InChIKeyJWMAJRAUJOFOJM-UHFFFAOYSA-N
XLogP1.10
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 51.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2-benzylsulfinylethyl)-3-[(4-methylphenyl)methyl]urea
CID 56787573
4-(5-phenylpentylcarbamoylamino)butanoic acid
CID 122000470
N-[2-[(R)-benzylsulfinyl]ethyl]-3,3,3-trifluoropropanamide
CID 97082580
2-amino-N-(2-benzylsulfinylethyl)-2-methylpropanamide
CID 119321854
N-[2-[(R)-benzylsulfinyl]ethyl]-4-methylbenzamide
CID 95619655
3-(5-phenylpentylcarbamoylamino)propanoic acid
CID 122000469
2-(2-benzylsulfinylethylcarbamoyl)cyclopropane-1-carboxylic acid
CID 119184717
2-amino-N-(2-benzylsulfinylethyl)-2-phenylpropanamide
CID 120592045
4-[(2-methylphenyl)methylcarbamoylamino]butanoic acid
CID 28511327
4-[(2-benzylcyclopentyl)carbamoylamino]butanoic acid
CID 122002966
4-[(3-hydroxy-2-phenylpropyl)carbamoylamino]butanoic acid
CID 122022299
1-(2-benzylsulfinylethyl)-2-propylguanidine;hydroiodide
CID 111807841

Frequently Asked Questions

What is the IUPAC name of 4-(2-benzylsulfinylethylcarbamoylamino)butanoic acid?
The IUPAC name of 4-(2-benzylsulfinylethylcarbamoylamino)butanoic acid (CID 122002686) is 4-(2-benzylsulfinylethylcarbamoylamino)butanoic acid.
What is the SMILES notation for 4-(2-benzylsulfinylethylcarbamoylamino)butanoic acid?
The canonical SMILES for 4-(2-benzylsulfinylethylcarbamoylamino)butanoic acid is O=C(O)CCCNC(=O)NCCS(=O)Cc1ccccc1.
What is the InChIKey of 4-(2-benzylsulfinylethylcarbamoylamino)butanoic acid?
The InChIKey is JWMAJRAUJOFOJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4S/c17-13(18)7-4-8-15-14(19)16-9-10-21(20)11-12-5-2-1-3-6-12/h1-3,5-6H,4,7-11H2,(H,17,18)(H2,15,16,19).
What are the key properties of 4-(2-benzylsulfinylethylcarbamoylamino)butanoic acid?
4-(2-benzylsulfinylethylcarbamoylamino)butanoic acid has a molecular weight of 312.39 g/mol, XLogP of 1.10, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-benzylsulfinylethylcarbamoylamino)butanoic acid is sourced from PubChem (CID 122002686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).