(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-(2-oxo-1H-pyridin-4-yl)propanoic acid

C24H22N2O5 — CID 172529478

IUPAC(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-(2-oxo-1H-pyridin-4-yl)propanoic acid
SMILESCN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](Cc1cc[nH]c(=O)c1)C(=O)O
InChIInChI=1S/C24H22N2O5/c1-26(21(23(28)29)12-15-10-11-25-22(27)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,25,27)(H,28,29)/t21-/m0/s1
InChIKeyPKSDYHCWSNNAAG-NRFANRHFSA-N
MW418.45 g/mol
LogP3.25
Rot. Bonds6

About (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-(2-oxo-1H-pyridin-4-yl)propanoic acid

(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-(2-oxo-1H-pyridin-4-yl)propanoic acid (PubChem CID 172529478) has the molecular formula C24H22N2O5 and a molecular weight of 418.45 g/mol. Its IUPAC name is (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-(2-oxo-1H-pyridin-4-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-(2-oxo-1H-pyridin-4-yl)propanoic acid
PubChem CID172529478
Molecular FormulaC24H22N2O5
Molecular Weight418.45 g/mol
Exact Mass418.15
IUPAC Name(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-(2-oxo-1H-pyridin-4-yl)propanoic acid
SMILESCN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](Cc1cc[nH]c(=O)c1)C(=O)O
InChIInChI=1S/C24H22N2O5/c1-26(21(23(28)29)12-15-10-11-25-22(27)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,25,27)(H,28,29)/t21-/m0/s1
InChIKeyPKSDYHCWSNNAAG-NRFANRHFSA-N
XLogP3.25
TPSA99.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-naphthalen-2-ylpropanoic acid
CID 54171762
(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-(3-propan-2-ylphenyl)propanoic acid
CID 155695169
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
2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 73090543
2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-(6-methyl-3-pyridinyl)propanoic acid
CID 155695232
(2S)-4-amino-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-oxobutanoic acid
CID 122173727
2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-(6-fluoro-3-pyridinyl)propanoic acid
CID 174175763
(2S)-6-amino-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]hexanoic acid
CID 102331202
2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-methylsulfanylbutanoic acid
CID 57363978
(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]heptanoic acid
CID 95565913

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-(2-oxo-1H-pyridin-4-yl)propanoic acid?
The IUPAC name of (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-(2-oxo-1H-pyridin-4-yl)propanoic acid (CID 172529478) is (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-(2-oxo-1H-pyridin-4-yl)propanoic acid.
What is the SMILES notation for (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-(2-oxo-1H-pyridin-4-yl)propanoic acid?
The canonical SMILES for (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-(2-oxo-1H-pyridin-4-yl)propanoic acid is CN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](Cc1cc[nH]c(=O)c1)C(=O)O.
What is the InChIKey of (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-(2-oxo-1H-pyridin-4-yl)propanoic acid?
The InChIKey is PKSDYHCWSNNAAG-NRFANRHFSA-N. The full InChI is InChI=1S/C24H22N2O5/c1-26(21(23(28)29)12-15-10-11-25-22(27)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,25,27)(H,28,29)/t21-/m0/s1.
What are the key properties of (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-(2-oxo-1H-pyridin-4-yl)propanoic acid?
(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-(2-oxo-1H-pyridin-4-yl)propanoic acid has a molecular weight of 418.45 g/mol, XLogP of 3.25, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-(2-oxo-1H-pyridin-4-yl)propanoic acid is sourced from PubChem (CID 172529478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).