(2S)-3-(1H-indol-3-yl)-2-[indol-1-yl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid

C24H25N3O4 — CID 69269461

IUPAC(2S)-3-(1H-indol-3-yl)-2-[indol-1-yl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
SMILESCC(C)(C)OC(=O)N([C@@H](Cc1c[nH]c2ccccc12)C(=O)O)n1ccc2ccccc21
InChIInChI=1S/C24H25N3O4/c1-24(2,3)31-23(30)27(26-13-12-16-8-4-7-11-20(16)26)21(22(28)29)14-17-15-25-19-10-6-5-9-18(17)19/h4-13,15,21,25H,14H2,1-3H3,(H,28,29)/t21-/m0/s1
InChIKeyDKLLAYBJXLDMLS-NRFANRHFSA-N
MW419.48 g/mol
LogP4.69
Rot. Bonds5

About (2S)-3-(1H-indol-3-yl)-2-[indol-1-yl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid

(2S)-3-(1H-indol-3-yl)-2-[indol-1-yl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid (PubChem CID 69269461) has the molecular formula C24H25N3O4 and a molecular weight of 419.48 g/mol. Its IUPAC name is (2S)-3-(1H-indol-3-yl)-2-[indol-1-yl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-(1H-indol-3-yl)-2-[indol-1-yl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
PubChem CID69269461
Molecular FormulaC24H25N3O4
Molecular Weight419.48 g/mol
Exact Mass419.18
IUPAC Name(2S)-3-(1H-indol-3-yl)-2-[indol-1-yl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
SMILESCC(C)(C)OC(=O)N([C@@H](Cc1c[nH]c2ccccc12)C(=O)O)n1ccc2ccccc21
InChIInChI=1S/C24H25N3O4/c1-24(2,3)31-23(30)27(26-13-12-16-8-4-7-11-20(16)26)21(22(28)29)14-17-15-25-19-10-6-5-9-18(17)19/h4-13,15,21,25H,14H2,1-3H3,(H,28,29)/t21-/m0/s1
InChIKeyDKLLAYBJXLDMLS-NRFANRHFSA-N
XLogP4.69
TPSA87.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 175089869
(2S)-2-[amino-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 141473656
(2R)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxycarbonylamino]propanoic acid
CID 175093928
(2S)-2-[[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylpentanoic acid
CID 174583493
(2S)-3-(1H-indol-3-yl)-2-(indol-1-ylamino)propanoic acid
CID 91134562
(2S)-2-[acetyl(tert-butyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 90882540
propan-2-yl (2S)-3-(1H-indol-3-yl)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 139916666
(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonyl-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]propanoic acid
CID 68801617
(2R)-2-[ethyl(methyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 175558503
(2S)-2-[amino(methoxy)amino]-3-(1H-indol-3-yl)propanoic acid
CID 88542339
tert-butyl (2S)-3-(1H-indol-3-yl)-2-methylpropanoate
CID 170617478
tert-butyl N-[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]-N-(2-phenylacetyl)carbamate
CID 68881126

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(1H-indol-3-yl)-2-[indol-1-yl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid?
The IUPAC name of (2S)-3-(1H-indol-3-yl)-2-[indol-1-yl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid (CID 69269461) is (2S)-3-(1H-indol-3-yl)-2-[indol-1-yl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-(1H-indol-3-yl)-2-[indol-1-yl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-(1H-indol-3-yl)-2-[indol-1-yl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid is CC(C)(C)OC(=O)N([C@@H](Cc1c[nH]c2ccccc12)C(=O)O)n1ccc2ccccc21.
What is the InChIKey of (2S)-3-(1H-indol-3-yl)-2-[indol-1-yl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid?
The InChIKey is DKLLAYBJXLDMLS-NRFANRHFSA-N. The full InChI is InChI=1S/C24H25N3O4/c1-24(2,3)31-23(30)27(26-13-12-16-8-4-7-11-20(16)26)21(22(28)29)14-17-15-25-19-10-6-5-9-18(17)19/h4-13,15,21,25H,14H2,1-3H3,(H,28,29)/t21-/m0/s1.
What are the key properties of (2S)-3-(1H-indol-3-yl)-2-[indol-1-yl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid?
(2S)-3-(1H-indol-3-yl)-2-[indol-1-yl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid has a molecular weight of 419.48 g/mol, XLogP of 4.69, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(1H-indol-3-yl)-2-[indol-1-yl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid is sourced from PubChem (CID 69269461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).