3-(3-methylsulfanylpropylcarbamoylamino)-3-phenylpropanoic acid

C14H20N2O3S — CID 63960087

IUPAC3-(3-methylsulfanylpropylcarbamoylamino)-3-phenylpropanoic acid
SMILESCSCCCNC(=O)NC(CC(=O)O)c1ccccc1
InChIInChI=1S/C14H20N2O3S/c1-20-9-5-8-15-14(19)16-12(10-13(17)18)11-6-3-2-4-7-11/h2-4,6-7,12H,5,8-10H2,1H3,(H,17,18)(H2,15,16,19)
InChIKeyMVLVZLQSPPHNMO-UHFFFAOYSA-N
MW296.39 g/mol
LogP2.25
Rot. Bonds8

About 3-(3-methylsulfanylpropylcarbamoylamino)-3-phenylpropanoic acid

3-(3-methylsulfanylpropylcarbamoylamino)-3-phenylpropanoic acid (PubChem CID 63960087) has the molecular formula C14H20N2O3S and a molecular weight of 296.39 g/mol. Its IUPAC name is 3-(3-methylsulfanylpropylcarbamoylamino)-3-phenylpropanoic acid.

Molecular Properties

Compound Name3-(3-methylsulfanylpropylcarbamoylamino)-3-phenylpropanoic acid
PubChem CID63960087
Molecular FormulaC14H20N2O3S
Molecular Weight296.39 g/mol
Exact Mass296.12
IUPAC Name3-(3-methylsulfanylpropylcarbamoylamino)-3-phenylpropanoic acid
SMILESCSCCCNC(=O)NC(CC(=O)O)c1ccccc1
InChIInChI=1S/C14H20N2O3S/c1-20-9-5-8-15-14(19)16-12(10-13(17)18)11-6-3-2-4-7-11/h2-4,6-7,12H,5,8-10H2,1H3,(H,17,18)(H2,15,16,19)
InChIKeyMVLVZLQSPPHNMO-UHFFFAOYSA-N
XLogP2.25
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 ≤ 52.25
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

3-[2-(dimethylamino)ethylcarbamoylamino]-3-phenylpropanoic acid
CID 61188146
3-(3-methylsulfanylpropanoylamino)-3-phenylpropanoic acid
CID 43183457
1-(3-hydroxy-3-phenylpropyl)-3-(3-methylsulfanylpropyl)urea
CID 111481712
4-(3-methylsulfanylpropylcarbamoylamino)-5-phenylpentanoic acid
CID 122002828
1-[(1S)-2-hydroxy-1-phenylethyl]-3-(3-phenylsulfanylpropyl)urea
CID 110005811
3-phenyl-3-(2-prop-2-enylsulfanylethylcarbamoylamino)propanoic acid
CID 106430587
2-amino-N-(3-methylsulfanylpropyl)-2-phenylacetamide
CID 63960595
1-butyl-3-[(1R)-2-hydroxy-1-phenylethyl]urea
CID 94740192
4-[[(1R)-2-hydroxy-1-phenylethyl]carbamoylamino]butanoic acid
CID 122022193
3-[4-(4-cyanophenyl)butylcarbamoylamino]-3-phenylpropanoic acid
CID 54501418
1-(2-hydroxy-3-phenylpropyl)-3-(3-methylsulfanylpropyl)urea
CID 111434483
1-hexyl-3-[(1R)-2-hydroxy-1-phenylethyl]urea
CID 59924188

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylsulfanylpropylcarbamoylamino)-3-phenylpropanoic acid?
The IUPAC name of 3-(3-methylsulfanylpropylcarbamoylamino)-3-phenylpropanoic acid (CID 63960087) is 3-(3-methylsulfanylpropylcarbamoylamino)-3-phenylpropanoic acid.
What is the SMILES notation for 3-(3-methylsulfanylpropylcarbamoylamino)-3-phenylpropanoic acid?
The canonical SMILES for 3-(3-methylsulfanylpropylcarbamoylamino)-3-phenylpropanoic acid is CSCCCNC(=O)NC(CC(=O)O)c1ccccc1.
What is the InChIKey of 3-(3-methylsulfanylpropylcarbamoylamino)-3-phenylpropanoic acid?
The InChIKey is MVLVZLQSPPHNMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3S/c1-20-9-5-8-15-14(19)16-12(10-13(17)18)11-6-3-2-4-7-11/h2-4,6-7,12H,5,8-10H2,1H3,(H,17,18)(H2,15,16,19).
What are the key properties of 3-(3-methylsulfanylpropylcarbamoylamino)-3-phenylpropanoic acid?
3-(3-methylsulfanylpropylcarbamoylamino)-3-phenylpropanoic acid has a molecular weight of 296.39 g/mol, XLogP of 2.25, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylsulfanylpropylcarbamoylamino)-3-phenylpropanoic acid is sourced from PubChem (CID 63960087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).