(3R)-3-[[(2R)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-methylphenyl)propanoate

C23H24N3O4- — CID 9440298

IUPAC(3R)-3-[[(2R)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-methylphenyl)propanoate
SMILESCC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CC(=O)[O-])c1ccc(C)cc1
InChIInChI=1S/C23H25N3O4/c1-14-7-9-16(10-8-14)20(12-22(28)29)26-23(30)21(25-15(2)27)11-17-13-24-19-6-4-3-5-18(17)19/h3-10,13,20-21,24H,11-12H2,1-2H3,(H,25,27)(H,26,30)(H,28,29)/p-1/t20-,21-/m1/s1
InChIKeyUSKVFNSGOBLTBT-NHCUHLMSSA-M
MW406.46 g/mol
LogP1.52
Rot. Bonds8

About (3R)-3-[[(2R)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-methylphenyl)propanoate

(3R)-3-[[(2R)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-methylphenyl)propanoate (PubChem CID 9440298) has the molecular formula C23H24N3O4- and a molecular weight of 406.46 g/mol. Its IUPAC name is (3R)-3-[[(2R)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-methylphenyl)propanoate.

Molecular Properties

Compound Name(3R)-3-[[(2R)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-methylphenyl)propanoate
PubChem CID9440298
Molecular FormulaC23H24N3O4-
Molecular Weight406.46 g/mol
Exact Mass406.18
IUPAC Name(3R)-3-[[(2R)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-methylphenyl)propanoate
SMILESCC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CC(=O)[O-])c1ccc(C)cc1
InChIInChI=1S/C23H25N3O4/c1-14-7-9-16(10-8-14)20(12-22(28)29)26-23(30)21(25-15(2)27)11-17-13-24-19-6-4-3-5-18(17)19/h3-10,13,20-21,24H,11-12H2,1-2H3,(H,25,27)(H,26,30)(H,28,29)/p-1/t20-,21-/m1/s1
InChIKeyUSKVFNSGOBLTBT-NHCUHLMSSA-M
XLogP1.52
TPSA114.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 51.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (3R)-3-[[(2R)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-methylphenyl)propanoate with MolForge

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Related Compounds

(2S)-2-acetamido-3-(1H-indol-3-yl)-N-propan-2-ylpropanamide
CID 40720853
2-acetamido-3-(1H-indol-3-yl)-N-(1-phenylethyl)propanamide
CID 4224605
sodium;2-acetamido-3-(1H-indol-3-yl)propanoate;tetrahydrate
CID 172794214
2-acetamido-N-[1-[(1-amino-1-oxopropan-2-yl)amino]-1-oxopropan-2-yl]-3-(1H-indol-3-yl)propanamide
CID 23276981
2-acetamido-N-(3,5-dimethylphenyl)-3-(1H-indol-3-yl)propanamide
CID 51163813
2-acetamido-3-(1H-indol-3-yl)-N-phenylpropanamide
CID 46449928
2-acetamido-3-(1H-indol-3-yl)-N-[1-(2-methylphenyl)ethyl]propanamide
CID 51164456
(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoic acid
CID 71396240
(3R)-3-acetamido-4-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 170278600
(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanamide
CID 15923665
2-(4-methylphenoxy)ethyl (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate
CID 8849696
ethyl 2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]acetate
CID 101206740

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[(2R)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-methylphenyl)propanoate?
The IUPAC name of (3R)-3-[[(2R)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-methylphenyl)propanoate (CID 9440298) is (3R)-3-[[(2R)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-methylphenyl)propanoate.
What is the SMILES notation for (3R)-3-[[(2R)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-methylphenyl)propanoate?
The canonical SMILES for (3R)-3-[[(2R)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-methylphenyl)propanoate is CC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CC(=O)[O-])c1ccc(C)cc1.
What is the InChIKey of (3R)-3-[[(2R)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-methylphenyl)propanoate?
The InChIKey is USKVFNSGOBLTBT-NHCUHLMSSA-M. The full InChI is InChI=1S/C23H25N3O4/c1-14-7-9-16(10-8-14)20(12-22(28)29)26-23(30)21(25-15(2)27)11-17-13-24-19-6-4-3-5-18(17)19/h3-10,13,20-21,24H,11-12H2,1-2H3,(H,25,27)(H,26,30)(H,28,29)/p-1/t20-,21-/m1/s1.
What are the key properties of (3R)-3-[[(2R)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-methylphenyl)propanoate?
(3R)-3-[[(2R)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-methylphenyl)propanoate has a molecular weight of 406.46 g/mol, XLogP of 1.52, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[(2R)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-methylphenyl)propanoate is sourced from PubChem (CID 9440298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).