(2S)-2-[[2-[(4-fluoro-1H-indole-2-carbonyl)amino]acetyl]amino]-4-methylpentanoic acid

C17H20FN3O4 — CID 120695269

IUPAC(2S)-2-[[2-[(4-fluoro-1H-indole-2-carbonyl)amino]acetyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)CNC(=O)c1cc2c(F)cccc2[nH]1)C(=O)O
InChIInChI=1S/C17H20FN3O4/c1-9(2)6-14(17(24)25)21-15(22)8-19-16(23)13-7-10-11(18)4-3-5-12(10)20-13/h3-5,7,9,14,20H,6,8H2,1-2H3,(H,19,23)(H,21,22)(H,24,25)/t14-/m0/s1
InChIKeyJOUKLDAEYWZPEC-AWEZNQCLSA-N
MW349.36 g/mol
LogP1.65
Rot. Bonds7

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

(2S)-2-[[2-[(4-fluoro-1H-indole-2-carbonyl)amino]acetyl]amino]-4-methylpentanoic acid (PubChem CID 120695269) has the molecular formula C17H20FN3O4 and a molecular weight of 349.36 g/mol. Its IUPAC name is (2S)-2-[[2-[(4-fluoro-1H-indole-2-carbonyl)amino]acetyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[(4-fluoro-1H-indole-2-carbonyl)amino]acetyl]amino]-4-methylpentanoic acid
PubChem CID120695269
Molecular FormulaC17H20FN3O4
Molecular Weight349.36 g/mol
Exact Mass349.14
IUPAC Name(2S)-2-[[2-[(4-fluoro-1H-indole-2-carbonyl)amino]acetyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)CNC(=O)c1cc2c(F)cccc2[nH]1)C(=O)O
InChIInChI=1S/C17H20FN3O4/c1-9(2)6-14(17(24)25)21-15(22)8-19-16(23)13-7-10-11(18)4-3-5-12(10)20-13/h3-5,7,9,14,20H,6,8H2,1-2H3,(H,19,23)(H,21,22)(H,24,25)/t14-/m0/s1
InChIKeyJOUKLDAEYWZPEC-AWEZNQCLSA-N
XLogP1.65
TPSA111.29 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.36
LogP ≤ 51.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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

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Related Compounds

(2S)-2-[[2-[(4,6-dimethyl-1H-indole-2-carbonyl)amino]acetyl]amino]-4-methylpentanoic acid
CID 120694707
methyl 2-[(4-fluoro-1H-indole-2-carbonyl)amino]acetate
CID 47153631
(2S)-2-[(4-fluoro-1H-indole-2-carbonyl)amino]-3-(4-iodophenyl)propanoic acid
CID 164610657
3-[(4-fluoro-1H-indole-2-carbonyl)-methylamino]-2-methylpropanoic acid
CID 119228216
N-[2-(2,6-difluorophenyl)-2-hydroxyethyl]-4-fluoro-1H-indole-2-carboxamide
CID 111451520
2-[(6-fluoro-4-methyl-1H-indole-2-carbonyl)amino]-4-methylpentanoic acid
CID 119188123
methyl (3S)-3-[(4-fluoro-1H-indole-2-carbonyl)amino]butanoate
CID 95933772
(2S)-2-[[2-[(2-benzamidoacetyl)amino]acetyl]amino]-4-methylpentanoic acid
CID 120695696
(2S)-2-[[2-[(3-bromo-2-methylbenzoyl)amino]acetyl]amino]-4-methylpentanoic acid
CID 120694755
4-fluoro-N-[(2S)-1-[[1-hydroxy-3-(2-oxopyrrolidin-3-yl)propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide
CID 166157014
N-[1-(2-cyano-4-methylpyrrolidin-1-yl)-4-methyl-1-oxopentan-2-yl]-4-fluoro-1H-indole-2-carboxamide
CID 163373492
(2R)-2-[[2-(2-fluorophenyl)acetyl]amino]-4-methylpentanoic acid
CID 30115441

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[(4-fluoro-1H-indole-2-carbonyl)amino]acetyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[2-[(4-fluoro-1H-indole-2-carbonyl)amino]acetyl]amino]-4-methylpentanoic acid (CID 120695269) is (2S)-2-[[2-[(4-fluoro-1H-indole-2-carbonyl)amino]acetyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[2-[(4-fluoro-1H-indole-2-carbonyl)amino]acetyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[2-[(4-fluoro-1H-indole-2-carbonyl)amino]acetyl]amino]-4-methylpentanoic acid is CC(C)C[C@H](NC(=O)CNC(=O)c1cc2c(F)cccc2[nH]1)C(=O)O.
What is the InChIKey of (2S)-2-[[2-[(4-fluoro-1H-indole-2-carbonyl)amino]acetyl]amino]-4-methylpentanoic acid?
The InChIKey is JOUKLDAEYWZPEC-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H20FN3O4/c1-9(2)6-14(17(24)25)21-15(22)8-19-16(23)13-7-10-11(18)4-3-5-12(10)20-13/h3-5,7,9,14,20H,6,8H2,1-2H3,(H,19,23)(H,21,22)(H,24,25)/t14-/m0/s1.
What are the key properties of (2S)-2-[[2-[(4-fluoro-1H-indole-2-carbonyl)amino]acetyl]amino]-4-methylpentanoic acid?
(2S)-2-[[2-[(4-fluoro-1H-indole-2-carbonyl)amino]acetyl]amino]-4-methylpentanoic acid has a molecular weight of 349.36 g/mol, XLogP of 1.65, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[(4-fluoro-1H-indole-2-carbonyl)amino]acetyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 120695269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).