3-phenyl-3-(2-prop-2-enylsulfanylethylcarbamoylamino)propanoic acid

C15H20N2O3S — CID 106430587

IUPAC3-phenyl-3-(2-prop-2-enylsulfanylethylcarbamoylamino)propanoic acid
SMILESC=CCSCCNC(=O)NC(CC(=O)O)c1ccccc1
InChIInChI=1S/C15H20N2O3S/c1-2-9-21-10-8-16-15(20)17-13(11-14(18)19)12-6-4-3-5-7-12/h2-7,13H,1,8-11H2,(H,18,19)(H2,16,17,20)
InChIKeyQTQHEIHRZMFHDZ-UHFFFAOYSA-N
MW308.40 g/mol
LogP2.42
Rot. Bonds9

About 3-phenyl-3-(2-prop-2-enylsulfanylethylcarbamoylamino)propanoic acid

3-phenyl-3-(2-prop-2-enylsulfanylethylcarbamoylamino)propanoic acid (PubChem CID 106430587) has the molecular formula C15H20N2O3S and a molecular weight of 308.40 g/mol. Its IUPAC name is 3-phenyl-3-(2-prop-2-enylsulfanylethylcarbamoylamino)propanoic acid.

Molecular Properties

Compound Name3-phenyl-3-(2-prop-2-enylsulfanylethylcarbamoylamino)propanoic acid
PubChem CID106430587
Molecular FormulaC15H20N2O3S
Molecular Weight308.40 g/mol
Exact Mass308.12
IUPAC Name3-phenyl-3-(2-prop-2-enylsulfanylethylcarbamoylamino)propanoic acid
SMILESC=CCSCCNC(=O)NC(CC(=O)O)c1ccccc1
InChIInChI=1S/C15H20N2O3S/c1-2-9-21-10-8-16-15(20)17-13(11-14(18)19)12-6-4-3-5-7-12/h2-7,13H,1,8-11H2,(H,18,19)(H2,16,17,20)
InChIKeyQTQHEIHRZMFHDZ-UHFFFAOYSA-N
XLogP2.42
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(3-methylsulfanylpropylcarbamoylamino)-3-phenylpropanoic acid
CID 63960087
2-(2-prop-2-enylsulfanylethylcarbamoylamino)-2-thiophen-2-ylacetic acid
CID 106430661
3-[2-(dimethylamino)ethylcarbamoylamino]-3-phenylpropanoic acid
CID 61188146
2-(2-prop-2-enylsulfanylethylcarbamoylamino)benzoic acid
CID 106430402
(2S)-3-(1H-imidazol-5-yl)-2-(2-prop-2-enylsulfanylethylcarbamoylamino)propanoic acid
CID 106430735
4-hydroxy-2-(2-prop-2-enylsulfanylethylcarbamoylamino)butanoic acid
CID 106430687
4-phenyl-4-(prop-2-enylcarbamoylamino)butanoic acid
CID 61192607
3-methyl-5-oxo-5-(2-prop-2-enylsulfanylethylamino)pentanoic acid
CID 106426614
4-methyl-2-(2-prop-2-enylsulfanylethylcarbamoylamino)pentanoic acid
CID 113363770
(2S)-2-(2-prop-2-enylsulfanylethylcarbamoylamino)hexanoic acid
CID 106430717
(3R)-3-(tert-butylcarbamoylamino)-3-phenylpropanoic acid
CID 28785757
2-[3-(2-prop-2-enylsulfanylethylcarbamoylamino)phenoxy]acetic acid
CID 106430641

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-3-(2-prop-2-enylsulfanylethylcarbamoylamino)propanoic acid?
The IUPAC name of 3-phenyl-3-(2-prop-2-enylsulfanylethylcarbamoylamino)propanoic acid (CID 106430587) is 3-phenyl-3-(2-prop-2-enylsulfanylethylcarbamoylamino)propanoic acid.
What is the SMILES notation for 3-phenyl-3-(2-prop-2-enylsulfanylethylcarbamoylamino)propanoic acid?
The canonical SMILES for 3-phenyl-3-(2-prop-2-enylsulfanylethylcarbamoylamino)propanoic acid is C=CCSCCNC(=O)NC(CC(=O)O)c1ccccc1.
What is the InChIKey of 3-phenyl-3-(2-prop-2-enylsulfanylethylcarbamoylamino)propanoic acid?
The InChIKey is QTQHEIHRZMFHDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3S/c1-2-9-21-10-8-16-15(20)17-13(11-14(18)19)12-6-4-3-5-7-12/h2-7,13H,1,8-11H2,(H,18,19)(H2,16,17,20).
What are the key properties of 3-phenyl-3-(2-prop-2-enylsulfanylethylcarbamoylamino)propanoic acid?
3-phenyl-3-(2-prop-2-enylsulfanylethylcarbamoylamino)propanoic acid has a molecular weight of 308.40 g/mol, XLogP of 2.42, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-3-(2-prop-2-enylsulfanylethylcarbamoylamino)propanoic acid is sourced from PubChem (CID 106430587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).