4-(2-phenylsulfanylpropylcarbamoylamino)butanoic acid

C14H20N2O3S — CID 122004197

IUPAC4-(2-phenylsulfanylpropylcarbamoylamino)butanoic acid
SMILESCC(CNC(=O)NCCCC(=O)O)Sc1ccccc1
InChIInChI=1S/C14H20N2O3S/c1-11(20-12-6-3-2-4-7-12)10-16-14(19)15-9-5-8-13(17)18/h2-4,6-7,11H,5,8-10H2,1H3,(H,17,18)(H2,15,16,19)
InChIKeyBPFXDJRPUVNZTN-UHFFFAOYSA-N
MW296.39 g/mol
LogP2.33
Rot. Bonds8

About 4-(2-phenylsulfanylpropylcarbamoylamino)butanoic acid

4-(2-phenylsulfanylpropylcarbamoylamino)butanoic acid (PubChem CID 122004197) has the molecular formula C14H20N2O3S and a molecular weight of 296.39 g/mol. Its IUPAC name is 4-(2-phenylsulfanylpropylcarbamoylamino)butanoic acid.

Molecular Properties

Compound Name4-(2-phenylsulfanylpropylcarbamoylamino)butanoic acid
PubChem CID122004197
Molecular FormulaC14H20N2O3S
Molecular Weight296.39 g/mol
Exact Mass296.12
IUPAC Name4-(2-phenylsulfanylpropylcarbamoylamino)butanoic acid
SMILESCC(CNC(=O)NCCCC(=O)O)Sc1ccccc1
InChIInChI=1S/C14H20N2O3S/c1-11(20-12-6-3-2-4-7-12)10-16-14(19)15-9-5-8-13(17)18/h2-4,6-7,11H,5,8-10H2,1H3,(H,17,18)(H2,15,16,19)
InChIKeyBPFXDJRPUVNZTN-UHFFFAOYSA-N
XLogP2.33
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 52.33
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-(3-hydroxypropyl)-3-(2-phenylsulfanylpropyl)urea
CID 111508832
1-(4-hydroxy-2-methylpentyl)-3-(2-phenylsulfanylpropyl)urea
CID 111508843
4-amino-N-(2-phenylsulfanylpropyl)butanamide
CID 119335487
2-methylsulfanyl-N-(2-phenylsulfanylpropyl)propanamide
CID 71994113
4-[(3-hydroxy-2-phenylpropyl)carbamoylamino]butanoic acid
CID 122022299
(2R)-2-amino-N-(2-phenylsulfanylpropyl)propanamide;hydrochloride
CID 119335478
5-[(2-phenyl-2-phenylsulfanylacetyl)amino]pentanoic acid
CID 119234592
1-(1-hydroxy-4-methylpentan-3-yl)-3-(2-phenylsulfanylpropyl)urea
CID 111508829
4-[(2-hydroxy-3-methylbutyl)carbamoylamino]butanoic acid
CID 122023155
4-(2,3,3-trimethylbutylcarbamoylamino)butanoic acid
CID 83143236
2,2-dimethyl-N'-[(2S)-2-phenylsulfanylpropyl]propanediamide
CID 100665662
4-[(4-hydroxy-4-phenylbutan-2-yl)carbamoylamino]butanoic acid
CID 122022223

Frequently Asked Questions

What is the IUPAC name of 4-(2-phenylsulfanylpropylcarbamoylamino)butanoic acid?
The IUPAC name of 4-(2-phenylsulfanylpropylcarbamoylamino)butanoic acid (CID 122004197) is 4-(2-phenylsulfanylpropylcarbamoylamino)butanoic acid.
What is the SMILES notation for 4-(2-phenylsulfanylpropylcarbamoylamino)butanoic acid?
The canonical SMILES for 4-(2-phenylsulfanylpropylcarbamoylamino)butanoic acid is CC(CNC(=O)NCCCC(=O)O)Sc1ccccc1.
What is the InChIKey of 4-(2-phenylsulfanylpropylcarbamoylamino)butanoic acid?
The InChIKey is BPFXDJRPUVNZTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3S/c1-11(20-12-6-3-2-4-7-12)10-16-14(19)15-9-5-8-13(17)18/h2-4,6-7,11H,5,8-10H2,1H3,(H,17,18)(H2,15,16,19).
What are the key properties of 4-(2-phenylsulfanylpropylcarbamoylamino)butanoic acid?
4-(2-phenylsulfanylpropylcarbamoylamino)butanoic acid has a molecular weight of 296.39 g/mol, XLogP of 2.33, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-phenylsulfanylpropylcarbamoylamino)butanoic acid is sourced from PubChem (CID 122004197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).