(2S)-3-[5-chloro-2-(triazol-1-yl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid

C26H21ClN4O4 — CID 171746243

IUPAC(2S)-3-[5-chloro-2-(triazol-1-yl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
SMILESO=C(N[C@@H](Cc1cc(Cl)ccc1-n1ccnn1)C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C26H21ClN4O4/c27-17-9-10-24(31-12-11-28-30-31)16(13-17)14-23(25(32)33)29-26(34)35-15-22-20-7-3-1-5-18(20)19-6-2-4-8-21(19)22/h1-13,22-23H,14-15H2,(H,29,34)(H,32,33)/t23-/m0/s1
InChIKeyWTHXLCHZNLFUQX-QHCPKHFHSA-N
MW488.93 g/mol
LogP4.46
Rot. Bonds7

About (2S)-3-[5-chloro-2-(triazol-1-yl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid

(2S)-3-[5-chloro-2-(triazol-1-yl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid (PubChem CID 171746243) has the molecular formula C26H21ClN4O4 and a molecular weight of 488.93 g/mol. Its IUPAC name is (2S)-3-[5-chloro-2-(triazol-1-yl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-3-[5-chloro-2-(triazol-1-yl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
PubChem CID171746243
Molecular FormulaC26H21ClN4O4
Molecular Weight488.93 g/mol
Exact Mass488.13
IUPAC Name(2S)-3-[5-chloro-2-(triazol-1-yl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
SMILESO=C(N[C@@H](Cc1cc(Cl)ccc1-n1ccnn1)C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C26H21ClN4O4/c27-17-9-10-24(31-12-11-28-30-31)16(13-17)14-23(25(32)33)29-26(34)35-15-22-20-7-3-1-5-18(20)19-6-2-4-8-21(19)22/h1-13,22-23H,14-15H2,(H,29,34)(H,32,33)/t23-/m0/s1
InChIKeyWTHXLCHZNLFUQX-QHCPKHFHSA-N
XLogP4.46
TPSA106.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.93
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-3-[5-chloro-2-(1,3-thiazol-2-yl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
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(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-fluoro-5-hydroxyphenyl)propanoic acid
CID 154725096
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CID 154725469
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-fluoro-2-hydroxyphenyl)propanoic acid
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(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-quinolin-8-ylpropanoic acid
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3-(1-ethylimidazol-2-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[5-chloro-2-(triazol-1-yl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The IUPAC name of (2S)-3-[5-chloro-2-(triazol-1-yl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid (CID 171746243) is (2S)-3-[5-chloro-2-(triazol-1-yl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid.
What is the SMILES notation for (2S)-3-[5-chloro-2-(triazol-1-yl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The canonical SMILES for (2S)-3-[5-chloro-2-(triazol-1-yl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid is O=C(N[C@@H](Cc1cc(Cl)ccc1-n1ccnn1)C(=O)O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of (2S)-3-[5-chloro-2-(triazol-1-yl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The InChIKey is WTHXLCHZNLFUQX-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H21ClN4O4/c27-17-9-10-24(31-12-11-28-30-31)16(13-17)14-23(25(32)33)29-26(34)35-15-22-20-7-3-1-5-18(20)19-6-2-4-8-21(19)22/h1-13,22-23H,14-15H2,(H,29,34)(H,32,33)/t23-/m0/s1.
What are the key properties of (2S)-3-[5-chloro-2-(triazol-1-yl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
(2S)-3-[5-chloro-2-(triazol-1-yl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid has a molecular weight of 488.93 g/mol, XLogP of 4.46, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[5-chloro-2-(triazol-1-yl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 171746243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).