(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(3-methoxy-4-pyridinyl)butanoic acid

C25H24N2O5 — CID 171702895

IUPAC(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(3-methoxy-4-pyridinyl)butanoic acid
SMILESCOc1cnccc1CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChIInChI=1S/C25H24N2O5/c1-31-23-14-26-13-12-16(23)10-11-22(24(28)29)27-25(30)32-15-21-19-8-4-2-6-17(19)18-7-3-5-9-20(18)21/h2-9,12-14,21-22H,10-11,15H2,1H3,(H,27,30)(H,28,29)/t22-/m0/s1
InChIKeyVBCYPRFPUXRFNV-QFIPXVFZSA-N
MW432.48 g/mol
LogP4.01
Rot. Bonds8

About (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(3-methoxy-4-pyridinyl)butanoic acid

(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(3-methoxy-4-pyridinyl)butanoic acid (PubChem CID 171702895) has the molecular formula C25H24N2O5 and a molecular weight of 432.48 g/mol. Its IUPAC name is (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(3-methoxy-4-pyridinyl)butanoic acid.

Molecular Properties

Compound Name(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(3-methoxy-4-pyridinyl)butanoic acid
PubChem CID171702895
Molecular FormulaC25H24N2O5
Molecular Weight432.48 g/mol
Exact Mass432.17
IUPAC Name(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(3-methoxy-4-pyridinyl)butanoic acid
SMILESCOc1cnccc1CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChIInChI=1S/C25H24N2O5/c1-31-23-14-26-13-12-16(23)10-11-22(24(28)29)27-25(30)32-15-21-19-8-4-2-6-17(19)18-7-3-5-9-20(18)21/h2-9,12-14,21-22H,10-11,15H2,1H3,(H,27,30)(H,28,29)/t22-/m0/s1
InChIKeyVBCYPRFPUXRFNV-QFIPXVFZSA-N
XLogP4.01
TPSA97.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.48
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(3-methoxy-4-pyridinyl)butanoic acid with MolForge

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Related Compounds

(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(4-methyl-3-pyridinyl)butanoic acid
CID 172894276
(2R)-4-(4-chloro-3-pyridinyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid
CID 172894294
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-fluoro-4-pyridinyl)propanoic acid
CID 154725469
2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[2-(trifluoromethoxy)phenyl]butanoic acid
CID 155885837
3-(4-amino-3-pyridinyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 170882113
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(5-methyl-3-pyridinyl)butanoic acid
CID 172894277
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-methoxypentanoic acid
CID 124508880
(2R)-4-(3,4-dimethylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid
CID 171702998
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid
CID 2756111
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-hydroxy-3-methoxyphenyl)propanoic acid
CID 103668010
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-hydroxy-3-methoxyphenyl)propanoic acid
CID 129366768
2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-methoxy-5-methylhexanoic acid
CID 103033871

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(3-methoxy-4-pyridinyl)butanoic acid?
The IUPAC name of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(3-methoxy-4-pyridinyl)butanoic acid (CID 171702895) is (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(3-methoxy-4-pyridinyl)butanoic acid.
What is the SMILES notation for (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(3-methoxy-4-pyridinyl)butanoic acid?
The canonical SMILES for (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(3-methoxy-4-pyridinyl)butanoic acid is COc1cnccc1CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O.
What is the InChIKey of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(3-methoxy-4-pyridinyl)butanoic acid?
The InChIKey is VBCYPRFPUXRFNV-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H24N2O5/c1-31-23-14-26-13-12-16(23)10-11-22(24(28)29)27-25(30)32-15-21-19-8-4-2-6-17(19)18-7-3-5-9-20(18)21/h2-9,12-14,21-22H,10-11,15H2,1H3,(H,27,30)(H,28,29)/t22-/m0/s1.
What are the key properties of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(3-methoxy-4-pyridinyl)butanoic acid?
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(3-methoxy-4-pyridinyl)butanoic acid has a molecular weight of 432.48 g/mol, XLogP of 4.01, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(3-methoxy-4-pyridinyl)butanoic acid is sourced from PubChem (CID 171702895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).