2-[2-[methyl(pent-4-enyl)carbamoyl]phenyl]sulfanylpropanoic acid

C16H21NO3S — CID 119185968

IUPAC2-[2-[methyl(pent-4-enyl)carbamoyl]phenyl]sulfanylpropanoic acid
SMILESC=CCCCN(C)C(=O)c1ccccc1SC(C)C(=O)O
InChIInChI=1S/C16H21NO3S/c1-4-5-8-11-17(3)15(18)13-9-6-7-10-14(13)21-12(2)16(19)20/h4,6-7,9-10,12H,1,5,8,11H2,2-3H3,(H,19,20)
InChIKeyVTULYWJZHCFNFU-UHFFFAOYSA-N
MW307.42 g/mol
LogP3.29
Rot. Bonds8

About 2-[2-[methyl(pent-4-enyl)carbamoyl]phenyl]sulfanylpropanoic acid

2-[2-[methyl(pent-4-enyl)carbamoyl]phenyl]sulfanylpropanoic acid (PubChem CID 119185968) has the molecular formula C16H21NO3S and a molecular weight of 307.42 g/mol. Its IUPAC name is 2-[2-[methyl(pent-4-enyl)carbamoyl]phenyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name2-[2-[methyl(pent-4-enyl)carbamoyl]phenyl]sulfanylpropanoic acid
PubChem CID119185968
Molecular FormulaC16H21NO3S
Molecular Weight307.42 g/mol
Exact Mass307.12
IUPAC Name2-[2-[methyl(pent-4-enyl)carbamoyl]phenyl]sulfanylpropanoic acid
SMILESC=CCCCN(C)C(=O)c1ccccc1SC(C)C(=O)O
InChIInChI=1S/C16H21NO3S/c1-4-5-8-11-17(3)15(18)13-9-6-7-10-14(13)21-12(2)16(19)20/h4,6-7,9-10,12H,1,5,8,11H2,2-3H3,(H,19,20)
InChIKeyVTULYWJZHCFNFU-UHFFFAOYSA-N
XLogP3.29
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 53.29
H-Bond Donors ≤ 51
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

2-[2-[methyl-[2-(methylamino)-2-oxoethyl]carbamoyl]phenyl]sulfanylpropanoic acid
CID 119954391
2-amino-N-hept-6-enyl-N-methylbenzamide
CID 119945566
2-[2-[methyl(1,3-thiazol-4-ylmethyl)carbamoyl]phenyl]sulfanylpropanoic acid
CID 119182649
2-[[2-(difluoromethylsulfanyl)benzoyl]-methylamino]acetic acid
CID 43239805
5-chloro-2-fluoro-N-methyl-N-pent-4-enylbenzamide
CID 115640332
2-hydroxy-3-methoxy-N-methyl-N-pent-4-enylbenzamide
CID 113239185
2,3-difluoro-N-methyl-N-pent-4-enylpyridine-4-carboxamide
CID 105381622
4-fluoro-N-methyl-N-pent-4-enylbenzamide
CID 115640348
2-bromo-N,5-dimethyl-N-pent-4-enylbenzamide
CID 115702280
N,2-dimethyl-N-pent-4-enyl-5-sulfamoylbenzamide
CID 115640375
2-[2-[2-(methanesulfonamido)ethylcarbamoyl]phenyl]sulfanylpropanoic acid
CID 119184470
4-[methyl-(2-prop-2-enoxybenzoyl)amino]butanoic acid
CID 43360054

Frequently Asked Questions

What is the IUPAC name of 2-[2-[methyl(pent-4-enyl)carbamoyl]phenyl]sulfanylpropanoic acid?
The IUPAC name of 2-[2-[methyl(pent-4-enyl)carbamoyl]phenyl]sulfanylpropanoic acid (CID 119185968) is 2-[2-[methyl(pent-4-enyl)carbamoyl]phenyl]sulfanylpropanoic acid.
What is the SMILES notation for 2-[2-[methyl(pent-4-enyl)carbamoyl]phenyl]sulfanylpropanoic acid?
The canonical SMILES for 2-[2-[methyl(pent-4-enyl)carbamoyl]phenyl]sulfanylpropanoic acid is C=CCCCN(C)C(=O)c1ccccc1SC(C)C(=O)O.
What is the InChIKey of 2-[2-[methyl(pent-4-enyl)carbamoyl]phenyl]sulfanylpropanoic acid?
The InChIKey is VTULYWJZHCFNFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3S/c1-4-5-8-11-17(3)15(18)13-9-6-7-10-14(13)21-12(2)16(19)20/h4,6-7,9-10,12H,1,5,8,11H2,2-3H3,(H,19,20).
What are the key properties of 2-[2-[methyl(pent-4-enyl)carbamoyl]phenyl]sulfanylpropanoic acid?
2-[2-[methyl(pent-4-enyl)carbamoyl]phenyl]sulfanylpropanoic acid has a molecular weight of 307.42 g/mol, XLogP of 3.29, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[methyl(pent-4-enyl)carbamoyl]phenyl]sulfanylpropanoic acid is sourced from PubChem (CID 119185968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).