(2R,3S)-2-[3-(5-methoxyindol-1-yl)propanoylamino]-3-methylpentanoic acid

C18H24N2O4 — CID 124647642

IUPAC(2R,3S)-2-[3-(5-methoxyindol-1-yl)propanoylamino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@@H](NC(=O)CCn1ccc2cc(OC)ccc21)C(=O)O
InChIInChI=1S/C18H24N2O4/c1-4-12(2)17(18(22)23)19-16(21)8-10-20-9-7-13-11-14(24-3)5-6-15(13)20/h5-7,9,11-12,17H,4,8,10H2,1-3H3,(H,19,21)(H,22,23)/t12-,17+/m0/s1
InChIKeySXNVCHDJRLCHSL-YVEFUNNKSA-N
MW332.40 g/mol
LogP2.66
Rot. Bonds8

About (2R,3S)-2-[3-(5-methoxyindol-1-yl)propanoylamino]-3-methylpentanoic acid

(2R,3S)-2-[3-(5-methoxyindol-1-yl)propanoylamino]-3-methylpentanoic acid (PubChem CID 124647642) has the molecular formula C18H24N2O4 and a molecular weight of 332.40 g/mol. Its IUPAC name is (2R,3S)-2-[3-(5-methoxyindol-1-yl)propanoylamino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2R,3S)-2-[3-(5-methoxyindol-1-yl)propanoylamino]-3-methylpentanoic acid
PubChem CID124647642
Molecular FormulaC18H24N2O4
Molecular Weight332.40 g/mol
Exact Mass332.17
IUPAC Name(2R,3S)-2-[3-(5-methoxyindol-1-yl)propanoylamino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@@H](NC(=O)CCn1ccc2cc(OC)ccc21)C(=O)O
InChIInChI=1S/C18H24N2O4/c1-4-12(2)17(18(22)23)19-16(21)8-10-20-9-7-13-11-14(24-3)5-6-15(13)20/h5-7,9,11-12,17H,4,8,10H2,1-3H3,(H,19,21)(H,22,23)/t12-,17+/m0/s1
InChIKeySXNVCHDJRLCHSL-YVEFUNNKSA-N
XLogP2.66
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,3R)-2-[3-(5-bromoindol-1-yl)propanoylamino]-3-methylpentanoic acid
CID 45490726
N-propan-2-yl-3-(5-propan-2-yloxyindol-1-yl)propanamide
CID 116625781
2-[3-(7-methoxyindol-1-yl)propanoylamino]-3-methylpentanoic acid
CID 75269590
(2S)-2-[[2-(5-methoxyindol-1-yl)acetyl]amino]propanoic acid
CID 39377928
N-cyclopropyl-3-(5-methoxyindol-1-yl)propanamide
CID 116619419
3-(5-methoxyindol-1-yl)propanamide
CID 116619447
3-(5-methoxyindol-1-yl)-N-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)propanamide
CID 71703790
3-indol-1-yl-N-[1-(4-methoxyphenyl)propyl]propanamide
CID 18115503
2-[[4-(2,4-dimethoxyphenyl)-4-hydroxybutanoyl]amino]-3-methylpentanoic acid
CID 84556321
N-[2-(5-methoxyindol-1-yl)ethyl]pentan-3-amine
CID 62564592
5-methoxy-1-(2-methylbutyl)indole
CID 116619323
3-(5-methoxyindol-1-yl)-N-[1-(1-methylbenzimidazol-2-yl)-3-methylsulfanylpropyl]propanamide
CID 110210186

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-[3-(5-methoxyindol-1-yl)propanoylamino]-3-methylpentanoic acid?
The IUPAC name of (2R,3S)-2-[3-(5-methoxyindol-1-yl)propanoylamino]-3-methylpentanoic acid (CID 124647642) is (2R,3S)-2-[3-(5-methoxyindol-1-yl)propanoylamino]-3-methylpentanoic acid.
What is the SMILES notation for (2R,3S)-2-[3-(5-methoxyindol-1-yl)propanoylamino]-3-methylpentanoic acid?
The canonical SMILES for (2R,3S)-2-[3-(5-methoxyindol-1-yl)propanoylamino]-3-methylpentanoic acid is CC[C@H](C)[C@@H](NC(=O)CCn1ccc2cc(OC)ccc21)C(=O)O.
What is the InChIKey of (2R,3S)-2-[3-(5-methoxyindol-1-yl)propanoylamino]-3-methylpentanoic acid?
The InChIKey is SXNVCHDJRLCHSL-YVEFUNNKSA-N. The full InChI is InChI=1S/C18H24N2O4/c1-4-12(2)17(18(22)23)19-16(21)8-10-20-9-7-13-11-14(24-3)5-6-15(13)20/h5-7,9,11-12,17H,4,8,10H2,1-3H3,(H,19,21)(H,22,23)/t12-,17+/m0/s1.
What are the key properties of (2R,3S)-2-[3-(5-methoxyindol-1-yl)propanoylamino]-3-methylpentanoic acid?
(2R,3S)-2-[3-(5-methoxyindol-1-yl)propanoylamino]-3-methylpentanoic acid has a molecular weight of 332.40 g/mol, XLogP of 2.66, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-[3-(5-methoxyindol-1-yl)propanoylamino]-3-methylpentanoic acid is sourced from PubChem (CID 124647642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).