2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-(6-fluoro-3-pyridinyl)propanoic acid

C24H21FN2O4 — CID 174175763

IUPAC2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-(6-fluoro-3-pyridinyl)propanoic acid
SMILESCN(C(=O)OCC1c2ccccc2-c2ccccc21)C(Cc1ccc(F)nc1)C(=O)O
InChIInChI=1S/C24H21FN2O4/c1-27(21(23(28)29)12-15-10-11-22(25)26-13-15)24(30)31-14-20-18-8-4-2-6-16(18)17-7-3-5-9-19(17)20/h2-11,13,20-21H,12,14H2,1H3,(H,28,29)
InChIKeyYQZMEXXSRFYIAO-UHFFFAOYSA-N
MW420.44 g/mol
LogP4.10
Rot. Bonds6

About 2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-(6-fluoro-3-pyridinyl)propanoic acid

2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-(6-fluoro-3-pyridinyl)propanoic acid (PubChem CID 174175763) has the molecular formula C24H21FN2O4 and a molecular weight of 420.44 g/mol. Its IUPAC name is 2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-(6-fluoro-3-pyridinyl)propanoic acid.

Molecular Properties

Compound Name2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-(6-fluoro-3-pyridinyl)propanoic acid
PubChem CID174175763
Molecular FormulaC24H21FN2O4
Molecular Weight420.44 g/mol
Exact Mass420.15
IUPAC Name2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-(6-fluoro-3-pyridinyl)propanoic acid
SMILESCN(C(=O)OCC1c2ccccc2-c2ccccc21)C(Cc1ccc(F)nc1)C(=O)O
InChIInChI=1S/C24H21FN2O4/c1-27(21(23(28)29)12-15-10-11-22(25)26-13-15)24(30)31-14-20-18-8-4-2-6-16(18)17-7-3-5-9-19(17)20/h2-11,13,20-21H,12,14H2,1H3,(H,28,29)
InChIKeyYQZMEXXSRFYIAO-UHFFFAOYSA-N
XLogP4.10
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.44
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-(6-methyl-3-pyridinyl)propanoic acid
CID 155695232
(2S)-2-[[(2S)-2-[[(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanoic acid
CID 175971001
2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 73090543
(2R)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-naphthalen-2-ylpropanoic acid
CID 54171762
2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-[3-fluoro-4-(trifluoromethyl)phenyl]propanoic acid
CID 155695299
3-(5-chloro-3-pyridinyl)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propanoic acid
CID 155695585
(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-(2-oxo-1H-pyridin-4-yl)propanoic acid
CID 172529478
2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-(3-propan-2-ylphenyl)propanoic acid
CID 155695169
(2,3,4,5,6-pentafluorophenyl) (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-phenylpropanoate
CID 146680015
(2S)-4-amino-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-oxobutanoic acid
CID 122173727
methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(6-fluoro-3-pyridinyl)propanoate
CID 118347527
(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-(1-methylpyrazol-3-yl)propanoic acid
CID 172529821

Frequently Asked Questions

What is the IUPAC name of 2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-(6-fluoro-3-pyridinyl)propanoic acid?
The IUPAC name of 2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-(6-fluoro-3-pyridinyl)propanoic acid (CID 174175763) is 2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-(6-fluoro-3-pyridinyl)propanoic acid.
What is the SMILES notation for 2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-(6-fluoro-3-pyridinyl)propanoic acid?
The canonical SMILES for 2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-(6-fluoro-3-pyridinyl)propanoic acid is CN(C(=O)OCC1c2ccccc2-c2ccccc21)C(Cc1ccc(F)nc1)C(=O)O.
What is the InChIKey of 2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-(6-fluoro-3-pyridinyl)propanoic acid?
The InChIKey is YQZMEXXSRFYIAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN2O4/c1-27(21(23(28)29)12-15-10-11-22(25)26-13-15)24(30)31-14-20-18-8-4-2-6-16(18)17-7-3-5-9-19(17)20/h2-11,13,20-21H,12,14H2,1H3,(H,28,29).
What are the key properties of 2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-(6-fluoro-3-pyridinyl)propanoic acid?
2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-(6-fluoro-3-pyridinyl)propanoic acid has a molecular weight of 420.44 g/mol, XLogP of 4.10, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-(6-fluoro-3-pyridinyl)propanoic acid is sourced from PubChem (CID 174175763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).