3-[[3-[[1-(methylcarbamoyl)cyclopropanecarbonyl]amino]phenyl]methylsulfanyl]propanoic acid

C16H20N2O4S — CID 119241060

IUPAC3-[[3-[[1-(methylcarbamoyl)cyclopropanecarbonyl]amino]phenyl]methylsulfanyl]propanoic acid
SMILESCNC(=O)C1(C(=O)Nc2cccc(CSCCC(=O)O)c2)CC1
InChIInChI=1S/C16H20N2O4S/c1-17-14(21)16(6-7-16)15(22)18-12-4-2-3-11(9-12)10-23-8-5-13(19)20/h2-4,9H,5-8,10H2,1H3,(H,17,21)(H,18,22)(H,19,20)
InChIKeyZWIGQPSAKYRLCV-UHFFFAOYSA-N
MW336.41 g/mol
LogP1.86
Rot. Bonds8

About 3-[[3-[[1-(methylcarbamoyl)cyclopropanecarbonyl]amino]phenyl]methylsulfanyl]propanoic acid

3-[[3-[[1-(methylcarbamoyl)cyclopropanecarbonyl]amino]phenyl]methylsulfanyl]propanoic acid (PubChem CID 119241060) has the molecular formula C16H20N2O4S and a molecular weight of 336.41 g/mol. Its IUPAC name is 3-[[3-[[1-(methylcarbamoyl)cyclopropanecarbonyl]amino]phenyl]methylsulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[[3-[[1-(methylcarbamoyl)cyclopropanecarbonyl]amino]phenyl]methylsulfanyl]propanoic acid
PubChem CID119241060
Molecular FormulaC16H20N2O4S
Molecular Weight336.41 g/mol
Exact Mass336.11
IUPAC Name3-[[3-[[1-(methylcarbamoyl)cyclopropanecarbonyl]amino]phenyl]methylsulfanyl]propanoic acid
SMILESCNC(=O)C1(C(=O)Nc2cccc(CSCCC(=O)O)c2)CC1
InChIInChI=1S/C16H20N2O4S/c1-17-14(21)16(6-7-16)15(22)18-12-4-2-3-11(9-12)10-23-8-5-13(19)20/h2-4,9H,5-8,10H2,1H3,(H,17,21)(H,18,22)(H,19,20)
InChIKeyZWIGQPSAKYRLCV-UHFFFAOYSA-N
XLogP1.86
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-[[3-[[1-(2-fluorophenyl)cyclopropanecarbonyl]amino]phenyl]methylsulfanyl]propanoic acid
CID 119241261
3-[[3-(butanoylamino)phenyl]methylsulfanyl]propanoic acid
CID 119241067
3-[[3-(2,2-dimethylbutanoylamino)phenyl]methylsulfanyl]propanoic acid
CID 119240983
3-[[3-(cyclohexanecarbonylamino)phenyl]methylsulfanyl]propanoic acid
CID 119240965
2-[[3-[(1-methylcyclobutanecarbonyl)amino]phenyl]methylsulfanyl]acetic acid
CID 120526278
3-[[3-(2-acetamidopropanoylamino)phenyl]methylsulfanyl]propanoic acid
CID 119241277
3-[[3-[(2-propan-2-ylsulfonylacetyl)amino]phenyl]methylsulfanyl]propanoic acid
CID 119241186
3-[[3-[(2-methoxy-2-phenylpropanoyl)amino]phenyl]methylsulfanyl]propanoic acid
CID 119241310
3-[[3-[[2-(4-methylphenyl)sulfanylacetyl]amino]phenyl]methylsulfanyl]propanoic acid
CID 119241173
3-[[3-[[2-(2-oxoazocan-1-yl)acetyl]amino]phenyl]methylsulfanyl]propanoic acid
CID 119241089
3-[[3-[(3-ethylthiophene-2-carbonyl)amino]phenyl]methylsulfanyl]propanoic acid
CID 119241251
3-[[3-[(4-ethoxybenzoyl)amino]phenyl]methylsulfanyl]propanoic acid
CID 119241007

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[[1-(methylcarbamoyl)cyclopropanecarbonyl]amino]phenyl]methylsulfanyl]propanoic acid?
The IUPAC name of 3-[[3-[[1-(methylcarbamoyl)cyclopropanecarbonyl]amino]phenyl]methylsulfanyl]propanoic acid (CID 119241060) is 3-[[3-[[1-(methylcarbamoyl)cyclopropanecarbonyl]amino]phenyl]methylsulfanyl]propanoic acid.
What is the SMILES notation for 3-[[3-[[1-(methylcarbamoyl)cyclopropanecarbonyl]amino]phenyl]methylsulfanyl]propanoic acid?
The canonical SMILES for 3-[[3-[[1-(methylcarbamoyl)cyclopropanecarbonyl]amino]phenyl]methylsulfanyl]propanoic acid is CNC(=O)C1(C(=O)Nc2cccc(CSCCC(=O)O)c2)CC1.
What is the InChIKey of 3-[[3-[[1-(methylcarbamoyl)cyclopropanecarbonyl]amino]phenyl]methylsulfanyl]propanoic acid?
The InChIKey is ZWIGQPSAKYRLCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O4S/c1-17-14(21)16(6-7-16)15(22)18-12-4-2-3-11(9-12)10-23-8-5-13(19)20/h2-4,9H,5-8,10H2,1H3,(H,17,21)(H,18,22)(H,19,20).
What are the key properties of 3-[[3-[[1-(methylcarbamoyl)cyclopropanecarbonyl]amino]phenyl]methylsulfanyl]propanoic acid?
3-[[3-[[1-(methylcarbamoyl)cyclopropanecarbonyl]amino]phenyl]methylsulfanyl]propanoic acid has a molecular weight of 336.41 g/mol, XLogP of 1.86, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[[1-(methylcarbamoyl)cyclopropanecarbonyl]amino]phenyl]methylsulfanyl]propanoic acid is sourced from PubChem (CID 119241060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).