N-[2-[[(2R)-2-amino-3-methyl-3-methylsulfanylbutanoyl]amino]ethyl]-4-fluorobenzamide

C15H22FN3O2S — CID 162629945

IUPACN-[2-[[(2R)-2-amino-3-methyl-3-methylsulfanylbutanoyl]amino]ethyl]-4-fluorobenzamide
SMILESCSC(C)(C)[C@H](N)C(=O)NCCNC(=O)c1ccc(F)cc1
InChIInChI=1S/C15H22FN3O2S/c1-15(2,22-3)12(17)14(21)19-9-8-18-13(20)10-4-6-11(16)7-5-10/h4-7,12H,8-9,17H2,1-3H3,(H,18,20)(H,19,21)/t12-/m1/s1
InChIKeyPAWBRLGZPNHDLS-GFCCVEGCSA-N
MW327.43 g/mol
LogP1.14
Rot. Bonds7

About N-[2-[[(2R)-2-amino-3-methyl-3-methylsulfanylbutanoyl]amino]ethyl]-4-fluorobenzamide

N-[2-[[(2R)-2-amino-3-methyl-3-methylsulfanylbutanoyl]amino]ethyl]-4-fluorobenzamide (PubChem CID 162629945) has the molecular formula C15H22FN3O2S and a molecular weight of 327.43 g/mol. Its IUPAC name is N-[2-[[(2R)-2-amino-3-methyl-3-methylsulfanylbutanoyl]amino]ethyl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[2-[[(2R)-2-amino-3-methyl-3-methylsulfanylbutanoyl]amino]ethyl]-4-fluorobenzamide
PubChem CID162629945
Molecular FormulaC15H22FN3O2S
Molecular Weight327.43 g/mol
Exact Mass327.14
IUPAC NameN-[2-[[(2R)-2-amino-3-methyl-3-methylsulfanylbutanoyl]amino]ethyl]-4-fluorobenzamide
SMILESCSC(C)(C)[C@H](N)C(=O)NCCNC(=O)c1ccc(F)cc1
InChIInChI=1S/C15H22FN3O2S/c1-15(2,22-3)12(17)14(21)19-9-8-18-13(20)10-4-6-11(16)7-5-10/h4-7,12H,8-9,17H2,1-3H3,(H,18,20)(H,19,21)/t12-/m1/s1
InChIKeyPAWBRLGZPNHDLS-GFCCVEGCSA-N
XLogP1.14
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 51.14
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

N-[2-[[(2R)-2-aminopropanoyl]amino]ethyl]-4-fluorobenzamide
CID 119299559
N-[2-(tert-butylcarbamothioylamino)ethyl]-4-fluorobenzamide
CID 47510244
4-fluoro-N-[3-[(4-fluorobenzoyl)amino]propyl]benzamide
CID 2841750
N-(2-aminooxyethyl)-4-fluorobenzamide
CID 39239976
4-fluoro-N-(2-fluoroethyl)benzamide
CID 130478179
N-[3-(tert-butylamino)-3-oxopropyl]-4-fluorobenzamide
CID 47365751
(2R)-2-amino-N-[1-(4-fluorophenyl)piperidin-4-yl]-3-methyl-3-methylsulfanylbutanamide
CID 162628209
4-fluoro-N-[2-(3-methylbutan-2-ylcarbamoylamino)ethyl]benzamide
CID 60577670
N-[2-(3-aminopropanoylamino)ethyl]-4-fluorobenzamide;hydrochloride
CID 119299548
N-[2-(butan-2-ylcarbamoylamino)ethyl]-4-fluorobenzamide
CID 47386650
4-fluoro-N-[2-[(6-methylpyrimidin-4-yl)amino]ethyl]benzamide
CID 133298596
N-(3-aminobutyl)-4-methylsulfanylbenzamide
CID 54425720

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(2R)-2-amino-3-methyl-3-methylsulfanylbutanoyl]amino]ethyl]-4-fluorobenzamide?
The IUPAC name of N-[2-[[(2R)-2-amino-3-methyl-3-methylsulfanylbutanoyl]amino]ethyl]-4-fluorobenzamide (CID 162629945) is N-[2-[[(2R)-2-amino-3-methyl-3-methylsulfanylbutanoyl]amino]ethyl]-4-fluorobenzamide.
What is the SMILES notation for N-[2-[[(2R)-2-amino-3-methyl-3-methylsulfanylbutanoyl]amino]ethyl]-4-fluorobenzamide?
The canonical SMILES for N-[2-[[(2R)-2-amino-3-methyl-3-methylsulfanylbutanoyl]amino]ethyl]-4-fluorobenzamide is CSC(C)(C)[C@H](N)C(=O)NCCNC(=O)c1ccc(F)cc1.
What is the InChIKey of N-[2-[[(2R)-2-amino-3-methyl-3-methylsulfanylbutanoyl]amino]ethyl]-4-fluorobenzamide?
The InChIKey is PAWBRLGZPNHDLS-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H22FN3O2S/c1-15(2,22-3)12(17)14(21)19-9-8-18-13(20)10-4-6-11(16)7-5-10/h4-7,12H,8-9,17H2,1-3H3,(H,18,20)(H,19,21)/t12-/m1/s1.
What are the key properties of N-[2-[[(2R)-2-amino-3-methyl-3-methylsulfanylbutanoyl]amino]ethyl]-4-fluorobenzamide?
N-[2-[[(2R)-2-amino-3-methyl-3-methylsulfanylbutanoyl]amino]ethyl]-4-fluorobenzamide has a molecular weight of 327.43 g/mol, XLogP of 1.14, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(2R)-2-amino-3-methyl-3-methylsulfanylbutanoyl]amino]ethyl]-4-fluorobenzamide is sourced from PubChem (CID 162629945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).