(2R)-2-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoylamino]-4-methylpentanoic acid

C17H23FN2O4S — CID 119364211

IUPAC(2R)-2-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoylamino]-4-methylpentanoic acid
SMILESCC(C)C[C@@H](NC(=O)C(C)SCC(=O)Nc1ccc(F)cc1)C(=O)O
InChIInChI=1S/C17H23FN2O4S/c1-10(2)8-14(17(23)24)20-16(22)11(3)25-9-15(21)19-13-6-4-12(18)5-7-13/h4-7,10-11,14H,8-9H2,1-3H3,(H,19,21)(H,20,22)(H,23,24)/t11?,14-/m1/s1
InChIKeyHJCQGNDBKCBPMP-SBXXRYSUSA-N
MW370.45 g/mol
LogP2.50
Rot. Bonds9

About (2R)-2-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoylamino]-4-methylpentanoic acid

(2R)-2-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoylamino]-4-methylpentanoic acid (PubChem CID 119364211) has the molecular formula C17H23FN2O4S and a molecular weight of 370.45 g/mol. Its IUPAC name is (2R)-2-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2R)-2-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoylamino]-4-methylpentanoic acid
PubChem CID119364211
Molecular FormulaC17H23FN2O4S
Molecular Weight370.45 g/mol
Exact Mass370.14
IUPAC Name(2R)-2-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoylamino]-4-methylpentanoic acid
SMILESCC(C)C[C@@H](NC(=O)C(C)SCC(=O)Nc1ccc(F)cc1)C(=O)O
InChIInChI=1S/C17H23FN2O4S/c1-10(2)8-14(17(23)24)20-16(22)11(3)25-9-15(21)19-13-6-4-12(18)5-7-13/h4-7,10-11,14H,8-9H2,1-3H3,(H,19,21)(H,20,22)(H,23,24)/t11?,14-/m1/s1
InChIKeyHJCQGNDBKCBPMP-SBXXRYSUSA-N
XLogP2.50
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-[4-(propanoylamino)phenyl]propanamide
CID 55787973
2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-(4-phenylbutan-2-yl)propanamide
CID 51157929
2-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoylamino]acetic acid
CID 119171529
(2S)-N-(4-bromophenyl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanamide
CID 7730383
(2S)-N-(4-tert-butylphenyl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanamide
CID 8779811
4-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoylamino]butanoic acid
CID 82032997
N-(4-fluorophenyl)-2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylpropanamide
CID 4062248
2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N,N-bis(2-methylpropyl)propanamide
CID 78861206
(2R)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-(5-fluoro-2-methylphenyl)propanamide
CID 9097710
2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-(1-propan-2-ylpiperidin-4-yl)propanamide
CID 51219865
(2S)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-(3-methylphenyl)propanamide
CID 41037733
N-(4,5-dihydro-1,3-thiazol-2-yl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanamide
CID 4788887

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoylamino]-4-methylpentanoic acid?
The IUPAC name of (2R)-2-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoylamino]-4-methylpentanoic acid (CID 119364211) is (2R)-2-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoylamino]-4-methylpentanoic acid.
What is the SMILES notation for (2R)-2-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoylamino]-4-methylpentanoic acid?
The canonical SMILES for (2R)-2-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoylamino]-4-methylpentanoic acid is CC(C)C[C@@H](NC(=O)C(C)SCC(=O)Nc1ccc(F)cc1)C(=O)O.
What is the InChIKey of (2R)-2-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoylamino]-4-methylpentanoic acid?
The InChIKey is HJCQGNDBKCBPMP-SBXXRYSUSA-N. The full InChI is InChI=1S/C17H23FN2O4S/c1-10(2)8-14(17(23)24)20-16(22)11(3)25-9-15(21)19-13-6-4-12(18)5-7-13/h4-7,10-11,14H,8-9H2,1-3H3,(H,19,21)(H,20,22)(H,23,24)/t11?,14-/m1/s1.
What are the key properties of (2R)-2-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoylamino]-4-methylpentanoic acid?
(2R)-2-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoylamino]-4-methylpentanoic acid has a molecular weight of 370.45 g/mol, XLogP of 2.50, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoylamino]-4-methylpentanoic acid is sourced from PubChem (CID 119364211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).