3-(4-hydroxyphenyl)-2-[2-(1H-indol-3-yl)ethyl-(4-methyl-2-oxopentanoyl)amino]propanoic acid

C25H28N2O5 — CID 70180214

IUPAC3-(4-hydroxyphenyl)-2-[2-(1H-indol-3-yl)ethyl-(4-methyl-2-oxopentanoyl)amino]propanoic acid
SMILESCC(C)CC(=O)C(=O)N(CCc1c[nH]c2ccccc12)C(Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C25H28N2O5/c1-16(2)13-23(29)24(30)27(12-11-18-15-26-21-6-4-3-5-20(18)21)22(25(31)32)14-17-7-9-19(28)10-8-17/h3-10,15-16,22,26,28H,11-14H2,1-2H3,(H,31,32)
InChIKeyCURAYDQRVNIPBS-UHFFFAOYSA-N
MW436.51 g/mol
LogP3.56
Rot. Bonds10

About 3-(4-hydroxyphenyl)-2-[2-(1H-indol-3-yl)ethyl-(4-methyl-2-oxopentanoyl)amino]propanoic acid

3-(4-hydroxyphenyl)-2-[2-(1H-indol-3-yl)ethyl-(4-methyl-2-oxopentanoyl)amino]propanoic acid (PubChem CID 70180214) has the molecular formula C25H28N2O5 and a molecular weight of 436.51 g/mol. Its IUPAC name is 3-(4-hydroxyphenyl)-2-[2-(1H-indol-3-yl)ethyl-(4-methyl-2-oxopentanoyl)amino]propanoic acid.

Molecular Properties

Compound Name3-(4-hydroxyphenyl)-2-[2-(1H-indol-3-yl)ethyl-(4-methyl-2-oxopentanoyl)amino]propanoic acid
PubChem CID70180214
Molecular FormulaC25H28N2O5
Molecular Weight436.51 g/mol
Exact Mass436.20
IUPAC Name3-(4-hydroxyphenyl)-2-[2-(1H-indol-3-yl)ethyl-(4-methyl-2-oxopentanoyl)amino]propanoic acid
SMILESCC(C)CC(=O)C(=O)N(CCc1c[nH]c2ccccc12)C(Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C25H28N2O5/c1-16(2)13-23(29)24(30)27(12-11-18-15-26-21-6-4-3-5-20(18)21)22(25(31)32)14-17-7-9-19(28)10-8-17/h3-10,15-16,22,26,28H,11-14H2,1-2H3,(H,31,32)
InChIKeyCURAYDQRVNIPBS-UHFFFAOYSA-N
XLogP3.56
TPSA110.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[2-cyanoethyl-(2-hydroxyimino-4-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 139761853
2-[acetyl(1H-indol-3-ylmethyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 51362594
butanedioic acid;bis(N-[2-(1H-indol-3-yl)ethyl]-N-propan-2-ylpropan-2-amine)
CID 175918021
N-[2-(1H-indol-3-yl)ethyl]-4-methyl-2-oxopentanamide
CID 20668757
N-[2-[benzyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-3-methyl-N-(2-methylpropyl)butanamide
CID 42772049
(2S,3R)-2-amino-3-hydroxybutanoic acid;(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;(2S)-2-amino-3-hydroxypropanoic acid;(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid
CID 158041613
N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]-3-methyl-N-propan-2-ylbutanamide
CID 3612525
N-[2-(1H-indol-3-yl)ethyl]-3-methyl-N-[(3-phenylmethoxyphenyl)methyl]butanamide
CID 42697198
2-aminobutanedioic acid;2-amino-3-hydroxybutanoic acid;2-amino-3-(4-hydroxyphenyl)propanoic acid;2-amino-3-(1H-indol-3-yl)propanoic acid;2-amino-4-methylpentanoic acid;2,4-diamino-4-oxobutanoic acid
CID 174969857
N-[1-hydroxy-2-(4-hydroxyphenyl)ethyl]-N-[2-(1H-indol-3-yl)ethyl]-2-oxochromene-3-carboxamide
CID 142053405
(2S)-2-[(1,3-dioxoisoindol-2-yl)methyl-(2-hydroxyimino-4-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 139660576
(2R)-2-[ethyl(methyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 175558503

Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxyphenyl)-2-[2-(1H-indol-3-yl)ethyl-(4-methyl-2-oxopentanoyl)amino]propanoic acid?
The IUPAC name of 3-(4-hydroxyphenyl)-2-[2-(1H-indol-3-yl)ethyl-(4-methyl-2-oxopentanoyl)amino]propanoic acid (CID 70180214) is 3-(4-hydroxyphenyl)-2-[2-(1H-indol-3-yl)ethyl-(4-methyl-2-oxopentanoyl)amino]propanoic acid.
What is the SMILES notation for 3-(4-hydroxyphenyl)-2-[2-(1H-indol-3-yl)ethyl-(4-methyl-2-oxopentanoyl)amino]propanoic acid?
The canonical SMILES for 3-(4-hydroxyphenyl)-2-[2-(1H-indol-3-yl)ethyl-(4-methyl-2-oxopentanoyl)amino]propanoic acid is CC(C)CC(=O)C(=O)N(CCc1c[nH]c2ccccc12)C(Cc1ccc(O)cc1)C(=O)O.
What is the InChIKey of 3-(4-hydroxyphenyl)-2-[2-(1H-indol-3-yl)ethyl-(4-methyl-2-oxopentanoyl)amino]propanoic acid?
The InChIKey is CURAYDQRVNIPBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O5/c1-16(2)13-23(29)24(30)27(12-11-18-15-26-21-6-4-3-5-20(18)21)22(25(31)32)14-17-7-9-19(28)10-8-17/h3-10,15-16,22,26,28H,11-14H2,1-2H3,(H,31,32).
What are the key properties of 3-(4-hydroxyphenyl)-2-[2-(1H-indol-3-yl)ethyl-(4-methyl-2-oxopentanoyl)amino]propanoic acid?
3-(4-hydroxyphenyl)-2-[2-(1H-indol-3-yl)ethyl-(4-methyl-2-oxopentanoyl)amino]propanoic acid has a molecular weight of 436.51 g/mol, XLogP of 3.56, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxyphenyl)-2-[2-(1H-indol-3-yl)ethyl-(4-methyl-2-oxopentanoyl)amino]propanoic acid is sourced from PubChem (CID 70180214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).