(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(6-methylnaphthalen-2-yl)propanoic acid

C29H25NO4 — CID 155905592

IUPAC(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(6-methylnaphthalen-2-yl)propanoic acid
SMILESCc1ccc2cc(C[C@H](NC(=O)OCC3c4ccccc4-c4ccccc43)C(=O)O)ccc2c1
InChIInChI=1S/C29H25NO4/c1-18-10-12-21-15-19(11-13-20(21)14-18)16-27(28(31)32)30-29(33)34-17-26-24-8-4-2-6-22(24)23-7-3-5-9-25(23)26/h2-15,26-27H,16-17H2,1H3,(H,30,33)(H,31,32)/t27-/m0/s1
InChIKeyWDUGKWZRILYNTR-MHZLTWQESA-N
MW451.52 g/mol
LogP5.68
Rot. Bonds6

About (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(6-methylnaphthalen-2-yl)propanoic acid

(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(6-methylnaphthalen-2-yl)propanoic acid (PubChem CID 155905592) has the molecular formula C29H25NO4 and a molecular weight of 451.52 g/mol. Its IUPAC name is (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(6-methylnaphthalen-2-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(6-methylnaphthalen-2-yl)propanoic acid
PubChem CID155905592
Molecular FormulaC29H25NO4
Molecular Weight451.52 g/mol
Exact Mass451.18
IUPAC Name(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(6-methylnaphthalen-2-yl)propanoic acid
SMILESCc1ccc2cc(C[C@H](NC(=O)OCC3c4ccccc4-c4ccccc43)C(=O)O)ccc2c1
InChIInChI=1S/C29H25NO4/c1-18-10-12-21-15-19(11-13-20(21)14-18)16-27(28(31)32)30-29(33)34-17-26-24-8-4-2-6-22(24)23-7-3-5-9-25(23)26/h2-15,26-27H,16-17H2,1H3,(H,30,33)(H,31,32)/t27-/m0/s1
InChIKeyWDUGKWZRILYNTR-MHZLTWQESA-N
XLogP5.68
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.52
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-methoxy-4-methylphenyl)propanoic acid
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(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-hydroxy-3-phenylphenyl)propanoic acid
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(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indazol-6-yl)propanoic acid
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2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-propylphenyl)propanoic acid
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(2R)-3-(4-tert-butylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
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(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-methylsulfonylphenyl)propanoic acid
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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(6-methylnaphthalen-2-yl)propanoic acid?
The IUPAC name of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(6-methylnaphthalen-2-yl)propanoic acid (CID 155905592) is (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(6-methylnaphthalen-2-yl)propanoic acid.
What is the SMILES notation for (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(6-methylnaphthalen-2-yl)propanoic acid?
The canonical SMILES for (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(6-methylnaphthalen-2-yl)propanoic acid is Cc1ccc2cc(C[C@H](NC(=O)OCC3c4ccccc4-c4ccccc43)C(=O)O)ccc2c1.
What is the InChIKey of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(6-methylnaphthalen-2-yl)propanoic acid?
The InChIKey is WDUGKWZRILYNTR-MHZLTWQESA-N. The full InChI is InChI=1S/C29H25NO4/c1-18-10-12-21-15-19(11-13-20(21)14-18)16-27(28(31)32)30-29(33)34-17-26-24-8-4-2-6-22(24)23-7-3-5-9-25(23)26/h2-15,26-27H,16-17H2,1H3,(H,30,33)(H,31,32)/t27-/m0/s1.
What are the key properties of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(6-methylnaphthalen-2-yl)propanoic acid?
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(6-methylnaphthalen-2-yl)propanoic acid has a molecular weight of 451.52 g/mol, XLogP of 5.68, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(6-methylnaphthalen-2-yl)propanoic acid is sourced from PubChem (CID 155905592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).