(2S)-2-[(5-fluoro-1-methylindole-2-carbonyl)amino]-3-methylbutanoic acid

C15H17FN2O3 — CID 7596177

IUPAC(2S)-2-[(5-fluoro-1-methylindole-2-carbonyl)amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)c1cc2cc(F)ccc2n1C)C(=O)O
InChIInChI=1S/C15H17FN2O3/c1-8(2)13(15(20)21)17-14(19)12-7-9-6-10(16)4-5-11(9)18(12)3/h4-8,13H,1-3H3,(H,17,19)(H,20,21)/t13-/m0/s1
InChIKeyRJNOTZWZOBDTGR-ZDUSSCGKSA-N
MW292.31 g/mol
LogP2.16
Rot. Bonds4

About (2S)-2-[(5-fluoro-1-methylindole-2-carbonyl)amino]-3-methylbutanoic acid

(2S)-2-[(5-fluoro-1-methylindole-2-carbonyl)amino]-3-methylbutanoic acid (PubChem CID 7596177) has the molecular formula C15H17FN2O3 and a molecular weight of 292.31 g/mol. Its IUPAC name is (2S)-2-[(5-fluoro-1-methylindole-2-carbonyl)amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(5-fluoro-1-methylindole-2-carbonyl)amino]-3-methylbutanoic acid
PubChem CID7596177
Molecular FormulaC15H17FN2O3
Molecular Weight292.31 g/mol
Exact Mass292.12
IUPAC Name(2S)-2-[(5-fluoro-1-methylindole-2-carbonyl)amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)c1cc2cc(F)ccc2n1C)C(=O)O
InChIInChI=1S/C15H17FN2O3/c1-8(2)13(15(20)21)17-14(19)12-7-9-6-10(16)4-5-11(9)18(12)3/h4-8,13H,1-3H3,(H,17,19)(H,20,21)/t13-/m0/s1
InChIKeyRJNOTZWZOBDTGR-ZDUSSCGKSA-N
XLogP2.16
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.31
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5-fluoro-1-methylindole-2-carbonyl)amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[(5-fluoro-1-methylindole-2-carbonyl)amino]-3-methylbutanoic acid (CID 7596177) is (2S)-2-[(5-fluoro-1-methylindole-2-carbonyl)amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[(5-fluoro-1-methylindole-2-carbonyl)amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[(5-fluoro-1-methylindole-2-carbonyl)amino]-3-methylbutanoic acid is CC(C)[C@H](NC(=O)c1cc2cc(F)ccc2n1C)C(=O)O.
What is the InChIKey of (2S)-2-[(5-fluoro-1-methylindole-2-carbonyl)amino]-3-methylbutanoic acid?
The InChIKey is RJNOTZWZOBDTGR-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H17FN2O3/c1-8(2)13(15(20)21)17-14(19)12-7-9-6-10(16)4-5-11(9)18(12)3/h4-8,13H,1-3H3,(H,17,19)(H,20,21)/t13-/m0/s1.
What are the key properties of (2S)-2-[(5-fluoro-1-methylindole-2-carbonyl)amino]-3-methylbutanoic acid?
(2S)-2-[(5-fluoro-1-methylindole-2-carbonyl)amino]-3-methylbutanoic acid has a molecular weight of 292.31 g/mol, XLogP of 2.16, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5-fluoro-1-methylindole-2-carbonyl)amino]-3-methylbutanoic acid is sourced from PubChem (CID 7596177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).