2-[2-[[3-fluoro-4-(3-methylbutanoylamino)benzoyl]amino]ethylsulfanyl]acetic acid

C16H21FN2O4S — CID 120526677

IUPAC2-[2-[[3-fluoro-4-(3-methylbutanoylamino)benzoyl]amino]ethylsulfanyl]acetic acid
SMILESCC(C)CC(=O)Nc1ccc(C(=O)NCCSCC(=O)O)cc1F
InChIInChI=1S/C16H21FN2O4S/c1-10(2)7-14(20)19-13-4-3-11(8-12(13)17)16(23)18-5-6-24-9-15(21)22/h3-4,8,10H,5-7,9H2,1-2H3,(H,18,23)(H,19,20)(H,21,22)
InChIKeyFVFYVSWCDSRSRN-UHFFFAOYSA-N
MW356.42 g/mol
LogP2.36
Rot. Bonds9

About 2-[2-[[3-fluoro-4-(3-methylbutanoylamino)benzoyl]amino]ethylsulfanyl]acetic acid

2-[2-[[3-fluoro-4-(3-methylbutanoylamino)benzoyl]amino]ethylsulfanyl]acetic acid (PubChem CID 120526677) has the molecular formula C16H21FN2O4S and a molecular weight of 356.42 g/mol. Its IUPAC name is 2-[2-[[3-fluoro-4-(3-methylbutanoylamino)benzoyl]amino]ethylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[3-fluoro-4-(3-methylbutanoylamino)benzoyl]amino]ethylsulfanyl]acetic acid
PubChem CID120526677
Molecular FormulaC16H21FN2O4S
Molecular Weight356.42 g/mol
Exact Mass356.12
IUPAC Name2-[2-[[3-fluoro-4-(3-methylbutanoylamino)benzoyl]amino]ethylsulfanyl]acetic acid
SMILESCC(C)CC(=O)Nc1ccc(C(=O)NCCSCC(=O)O)cc1F
InChIInChI=1S/C16H21FN2O4S/c1-10(2)7-14(20)19-13-4-3-11(8-12(13)17)16(23)18-5-6-24-9-15(21)22/h3-4,8,10H,5-7,9H2,1-2H3,(H,18,23)(H,19,20)(H,21,22)
InChIKeyFVFYVSWCDSRSRN-UHFFFAOYSA-N
XLogP2.36
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[[3-methyl-4-(3-methylbutanoylamino)benzoyl]amino]ethylsulfanyl]acetic acid
CID 119242191
N-(2-aminoethyl)-3-fluoro-4-(3-methylbutanoylamino)benzamide
CID 119382331
(2S)-2-[[3-fluoro-4-(3-methylbutanoylamino)benzoyl]amino]propanoic acid
CID 99776333
3-fluoro-4-(3-methylbutanoylamino)-N-(2-piperazin-1-ylethyl)benzamide;hydrochloride
CID 119445207
3-ethyl-3-[[3-fluoro-4-(3-methylbutanoylamino)benzoyl]amino]pentanoic acid
CID 120532640
N-[(2S)-1-aminopropan-2-yl]-3-fluoro-4-(3-methylbutanoylamino)benzamide
CID 120506377
3-fluoro-4-(3-methylbutanoylamino)-N-pyrrolidin-3-ylbenzamide
CID 119449903
(2R)-2-[[3-fluoro-4-(3-methylbutanoylamino)benzoyl]amino]-2-phenylacetic acid
CID 119367801
3-[[3-fluoro-4-(3-methylbutanoylamino)benzoyl]amino]thiolane-3-carboxylic acid
CID 120531535
2-[2-[[4-(2-methylpropylsulfamoyl)benzoyl]amino]ethylsulfanyl]acetic acid
CID 119241930
N-(1-amino-2,3-dimethylbutan-2-yl)-3-fluoro-4-(3-methylbutanoylamino)benzamide
CID 119605802
6-[[3-methyl-4-(3-methylbutanoylamino)benzoyl]amino]hexanoic acid
CID 119220067

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[3-fluoro-4-(3-methylbutanoylamino)benzoyl]amino]ethylsulfanyl]acetic acid?
The IUPAC name of 2-[2-[[3-fluoro-4-(3-methylbutanoylamino)benzoyl]amino]ethylsulfanyl]acetic acid (CID 120526677) is 2-[2-[[3-fluoro-4-(3-methylbutanoylamino)benzoyl]amino]ethylsulfanyl]acetic acid.
What is the SMILES notation for 2-[2-[[3-fluoro-4-(3-methylbutanoylamino)benzoyl]amino]ethylsulfanyl]acetic acid?
The canonical SMILES for 2-[2-[[3-fluoro-4-(3-methylbutanoylamino)benzoyl]amino]ethylsulfanyl]acetic acid is CC(C)CC(=O)Nc1ccc(C(=O)NCCSCC(=O)O)cc1F.
What is the InChIKey of 2-[2-[[3-fluoro-4-(3-methylbutanoylamino)benzoyl]amino]ethylsulfanyl]acetic acid?
The InChIKey is FVFYVSWCDSRSRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN2O4S/c1-10(2)7-14(20)19-13-4-3-11(8-12(13)17)16(23)18-5-6-24-9-15(21)22/h3-4,8,10H,5-7,9H2,1-2H3,(H,18,23)(H,19,20)(H,21,22).
What are the key properties of 2-[2-[[3-fluoro-4-(3-methylbutanoylamino)benzoyl]amino]ethylsulfanyl]acetic acid?
2-[2-[[3-fluoro-4-(3-methylbutanoylamino)benzoyl]amino]ethylsulfanyl]acetic acid has a molecular weight of 356.42 g/mol, XLogP of 2.36, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[3-fluoro-4-(3-methylbutanoylamino)benzoyl]amino]ethylsulfanyl]acetic acid is sourced from PubChem (CID 120526677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).