(2S)-2-[[2-[(5-fluoro-1-benzothiophene-2-carbonyl)amino]acetyl]amino]-4-methylpentanoic acid

C17H19FN2O4S — CID 120695280

IUPAC(2S)-2-[[2-[(5-fluoro-1-benzothiophene-2-carbonyl)amino]acetyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)CNC(=O)c1cc2cc(F)ccc2s1)C(=O)O
InChIInChI=1S/C17H19FN2O4S/c1-9(2)5-12(17(23)24)20-15(21)8-19-16(22)14-7-10-6-11(18)3-4-13(10)25-14/h3-4,6-7,9,12H,5,8H2,1-2H3,(H,19,22)(H,20,21)(H,23,24)/t12-/m0/s1
InChIKeyNXZDOMMOWPXUSY-LBPRGKRZSA-N
MW366.41 g/mol
LogP2.39
Rot. Bonds7

About (2S)-2-[[2-[(5-fluoro-1-benzothiophene-2-carbonyl)amino]acetyl]amino]-4-methylpentanoic acid

(2S)-2-[[2-[(5-fluoro-1-benzothiophene-2-carbonyl)amino]acetyl]amino]-4-methylpentanoic acid (PubChem CID 120695280) has the molecular formula C17H19FN2O4S and a molecular weight of 366.41 g/mol. Its IUPAC name is (2S)-2-[[2-[(5-fluoro-1-benzothiophene-2-carbonyl)amino]acetyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[(5-fluoro-1-benzothiophene-2-carbonyl)amino]acetyl]amino]-4-methylpentanoic acid
PubChem CID120695280
Molecular FormulaC17H19FN2O4S
Molecular Weight366.41 g/mol
Exact Mass366.10
IUPAC Name(2S)-2-[[2-[(5-fluoro-1-benzothiophene-2-carbonyl)amino]acetyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)CNC(=O)c1cc2cc(F)ccc2s1)C(=O)O
InChIInChI=1S/C17H19FN2O4S/c1-9(2)5-12(17(23)24)20-15(21)8-19-16(22)14-7-10-6-11(18)3-4-13(10)25-14/h3-4,6-7,9,12H,5,8H2,1-2H3,(H,19,22)(H,20,21)(H,23,24)/t12-/m0/s1
InChIKeyNXZDOMMOWPXUSY-LBPRGKRZSA-N
XLogP2.39
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.41
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[[2-[(5-fluoro-1-benzothiophene-2-carbonyl)amino]acetyl]amino]-4-methylpentanoic acid with MolForge

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Related Compounds

4-[(5-fluoro-1-benzothiophene-2-carbonyl)amino]-2-methylbutanoic acid
CID 80539107
(2S)-2-[(5-fluoro-1-benzothiophene-2-carbonyl)amino]pentanoic acid
CID 107564702
5-fluoro-N-[2-(methylamino)propyl]-1-benzothiophene-2-carboxamide;hydrochloride
CID 120830486
(2S)-2-[[2-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonylamino)acetyl]amino]-4-methylpentanoic acid
CID 120695133
4-methyl-2-[[2-(thiophene-2-carbonylamino)acetyl]amino]pentanoic acid
CID 5197370
5-fluoro-N-prop-2-ynyl-1-benzothiophene-2-carboxamide
CID 18110082
N-(2-amino-2-methylpropyl)-5-fluoro-1-benzothiophene-2-carboxamide;hydrochloride
CID 119627888
(2S)-4-methyl-2-[[2-[[2-(thiophene-2-carbonylamino)acetyl]amino]acetyl]amino]pentanoic acid
CID 119361200
5-fluoro-N-(1-hydroxybutan-2-yl)-1-benzothiophene-2-carboxamide
CID 43391475
(2S)-4-methyl-2-[[2-(thiadiazole-5-carbonylamino)acetyl]amino]pentanoic acid
CID 120695799
N-(2-bromo-4-methylpentyl)-6-fluoro-1-benzothiophene-2-carboxamide
CID 107157762
6-fluoro-N-(2-methylpropyl)-1-benzothiophene-2-carboxamide
CID 29205600

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[(5-fluoro-1-benzothiophene-2-carbonyl)amino]acetyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[2-[(5-fluoro-1-benzothiophene-2-carbonyl)amino]acetyl]amino]-4-methylpentanoic acid (CID 120695280) is (2S)-2-[[2-[(5-fluoro-1-benzothiophene-2-carbonyl)amino]acetyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[2-[(5-fluoro-1-benzothiophene-2-carbonyl)amino]acetyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[2-[(5-fluoro-1-benzothiophene-2-carbonyl)amino]acetyl]amino]-4-methylpentanoic acid is CC(C)C[C@H](NC(=O)CNC(=O)c1cc2cc(F)ccc2s1)C(=O)O.
What is the InChIKey of (2S)-2-[[2-[(5-fluoro-1-benzothiophene-2-carbonyl)amino]acetyl]amino]-4-methylpentanoic acid?
The InChIKey is NXZDOMMOWPXUSY-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H19FN2O4S/c1-9(2)5-12(17(23)24)20-15(21)8-19-16(22)14-7-10-6-11(18)3-4-13(10)25-14/h3-4,6-7,9,12H,5,8H2,1-2H3,(H,19,22)(H,20,21)(H,23,24)/t12-/m0/s1.
What are the key properties of (2S)-2-[[2-[(5-fluoro-1-benzothiophene-2-carbonyl)amino]acetyl]amino]-4-methylpentanoic acid?
(2S)-2-[[2-[(5-fluoro-1-benzothiophene-2-carbonyl)amino]acetyl]amino]-4-methylpentanoic acid has a molecular weight of 366.41 g/mol, XLogP of 2.39, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[(5-fluoro-1-benzothiophene-2-carbonyl)amino]acetyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 120695280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).