5-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-1H-indole-2-carboxylic acid

C23H25N3O5 — CID 175395748

IUPAC5-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-1H-indole-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc2[nH]c(C(=O)O)cc2c1
InChIInChI=1S/C23H25N3O5/c1-23(2,3)31-22(30)26-18(11-14-7-5-4-6-8-14)20(27)24-16-9-10-17-15(12-16)13-19(25-17)21(28)29/h4-10,12-13,18,25H,11H2,1-3H3,(H,24,27)(H,26,30)(H,28,29)/t18-/m0/s1
InChIKeyYQDAOAFXXQMLBB-SFHVURJKSA-N
MW423.47 g/mol
LogP3.94
Rot. Bonds6

About 5-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-1H-indole-2-carboxylic acid

5-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-1H-indole-2-carboxylic acid (PubChem CID 175395748) has the molecular formula C23H25N3O5 and a molecular weight of 423.47 g/mol. Its IUPAC name is 5-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name5-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-1H-indole-2-carboxylic acid
PubChem CID175395748
Molecular FormulaC23H25N3O5
Molecular Weight423.47 g/mol
Exact Mass423.18
IUPAC Name5-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-1H-indole-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc2[nH]c(C(=O)O)cc2c1
InChIInChI=1S/C23H25N3O5/c1-23(2,3)31-22(30)26-18(11-14-7-5-4-6-8-14)20(27)24-16-9-10-17-15(12-16)13-19(25-17)21(28)29/h4-10,12-13,18,25H,11H2,1-3H3,(H,24,27)(H,26,30)(H,28,29)/t18-/m0/s1
InChIKeyYQDAOAFXXQMLBB-SFHVURJKSA-N
XLogP3.94
TPSA120.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 53.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 5-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-1H-indole-2-carboxylic acid with MolForge

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Related Compounds

5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-1H-indole-2-carboxylic acid
CID 175395749
5-[[3-[3-[[2-(dimethylamino)acetyl]-methylamino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-1H-indole-2-carboxylic acid
CID 175199677
tert-butyl N-[(2S)-1-(3-bromoanilino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 31775263
tert-butyl N-[(2S)-1-(4-chloroanilino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 22876187
5-[(2-amino-3-phenylpropanoyl)amino]-1H-indole-2-carboxylic acid
CID 174951191
cesium;tert-butyl N-[1-(4-benzylsulfanyl-3-hydroxyanilino)-1-oxo-3-phenylpropan-2-yl]carbamate;carbanide
CID 165122230
tert-butyl N-[1-(hydroxyamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 15225080
methyl 3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]benzoate
CID 14855901
tert-butyl N-[1-[[3-(cyanomethyl)-1H-indol-5-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 14391167
tert-butyl N-[(2S)-1-oxo-3-phenyl-1-(4-propan-2-yloxyanilino)propan-2-yl]carbamate
CID 52877966
dimethyl 5-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylate
CID 10742445
tert-butyl N-[(2S)-1-oxo-3-phenyl-1-(3-pyridin-4-ylanilino)propan-2-yl]carbamate
CID 71490875

Frequently Asked Questions

What is the IUPAC name of 5-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-1H-indole-2-carboxylic acid?
The IUPAC name of 5-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-1H-indole-2-carboxylic acid (CID 175395748) is 5-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-1H-indole-2-carboxylic acid.
What is the SMILES notation for 5-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-1H-indole-2-carboxylic acid?
The canonical SMILES for 5-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-1H-indole-2-carboxylic acid is CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc2[nH]c(C(=O)O)cc2c1.
What is the InChIKey of 5-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-1H-indole-2-carboxylic acid?
The InChIKey is YQDAOAFXXQMLBB-SFHVURJKSA-N. The full InChI is InChI=1S/C23H25N3O5/c1-23(2,3)31-22(30)26-18(11-14-7-5-4-6-8-14)20(27)24-16-9-10-17-15(12-16)13-19(25-17)21(28)29/h4-10,12-13,18,25H,11H2,1-3H3,(H,24,27)(H,26,30)(H,28,29)/t18-/m0/s1.
What are the key properties of 5-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-1H-indole-2-carboxylic acid?
5-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-1H-indole-2-carboxylic acid has a molecular weight of 423.47 g/mol, XLogP of 3.94, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-1H-indole-2-carboxylic acid is sourced from PubChem (CID 175395748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).