(2S)-3-(6-bromo-1H-indol-3-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid

C26H21BrN2O4 — CID 21308673

IUPAC(2S)-3-(6-bromo-1H-indol-3-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
SMILESO=C(N[C@@H](Cc1c[nH]c2cc(Br)ccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C26H21BrN2O4/c27-16-9-10-17-15(13-28-23(17)12-16)11-24(25(30)31)29-26(32)33-14-22-20-7-3-1-5-18(20)19-6-2-4-8-21(19)22/h1-10,12-13,22,24,28H,11,14H2,(H,29,32)(H,30,31)/t24-/m0/s1
InChIKeyYJIHXRJOKTXCAM-DEOSSOPVSA-N
MW505.37 g/mol
LogP5.46
Rot. Bonds6

About (2S)-3-(6-bromo-1H-indol-3-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid

(2S)-3-(6-bromo-1H-indol-3-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid (PubChem CID 21308673) has the molecular formula C26H21BrN2O4 and a molecular weight of 505.37 g/mol. Its IUPAC name is (2S)-3-(6-bromo-1H-indol-3-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-3-(6-bromo-1H-indol-3-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
PubChem CID21308673
Molecular FormulaC26H21BrN2O4
Molecular Weight505.37 g/mol
Exact Mass504.07
IUPAC Name(2S)-3-(6-bromo-1H-indol-3-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
SMILESO=C(N[C@@H](Cc1c[nH]c2cc(Br)ccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C26H21BrN2O4/c27-16-9-10-17-15(13-28-23(17)12-16)11-24(25(30)31)29-26(32)33-14-22-20-7-3-1-5-18(20)19-6-2-4-8-21(19)22/h1-10,12-13,22,24,28H,11,14H2,(H,29,32)(H,30,31)/t24-/m0/s1
InChIKeyYJIHXRJOKTXCAM-DEOSSOPVSA-N
XLogP5.46
TPSA91.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.37
LogP ≤ 55.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

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methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoate
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Frequently Asked Questions

What is the IUPAC name of (2S)-3-(6-bromo-1H-indol-3-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The IUPAC name of (2S)-3-(6-bromo-1H-indol-3-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid (CID 21308673) is (2S)-3-(6-bromo-1H-indol-3-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid.
What is the SMILES notation for (2S)-3-(6-bromo-1H-indol-3-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The canonical SMILES for (2S)-3-(6-bromo-1H-indol-3-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid is O=C(N[C@@H](Cc1c[nH]c2cc(Br)ccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of (2S)-3-(6-bromo-1H-indol-3-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The InChIKey is YJIHXRJOKTXCAM-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H21BrN2O4/c27-16-9-10-17-15(13-28-23(17)12-16)11-24(25(30)31)29-26(32)33-14-22-20-7-3-1-5-18(20)19-6-2-4-8-21(19)22/h1-10,12-13,22,24,28H,11,14H2,(H,29,32)(H,30,31)/t24-/m0/s1.
What are the key properties of (2S)-3-(6-bromo-1H-indol-3-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
(2S)-3-(6-bromo-1H-indol-3-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid has a molecular weight of 505.37 g/mol, XLogP of 5.46, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(6-bromo-1H-indol-3-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 21308673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).