(2S)-2-[ethyl-(9-phenylfluoren-9-yl)amino]-4-methoxy-4-oxobutanoic acid

C26H25NO4 — CID 10501979

IUPAC(2S)-2-[ethyl-(9-phenylfluoren-9-yl)amino]-4-methoxy-4-oxobutanoic acid
SMILESCCN([C@@H](CC(=O)OC)C(=O)O)C1(c2ccccc2)c2ccccc2-c2ccccc21
InChIInChI=1S/C26H25NO4/c1-3-27(23(25(29)30)17-24(28)31-2)26(18-11-5-4-6-12-18)21-15-9-7-13-19(21)20-14-8-10-16-22(20)26/h4-16,23H,3,17H2,1-2H3,(H,29,30)/t23-/m0/s1
InChIKeyYIUCSUBTUGZMDK-QHCPKHFHSA-N
MW415.49 g/mol
LogP4.30
Rot. Bonds7

About (2S)-2-[ethyl-(9-phenylfluoren-9-yl)amino]-4-methoxy-4-oxobutanoic acid

(2S)-2-[ethyl-(9-phenylfluoren-9-yl)amino]-4-methoxy-4-oxobutanoic acid (PubChem CID 10501979) has the molecular formula C26H25NO4 and a molecular weight of 415.49 g/mol. Its IUPAC name is (2S)-2-[ethyl-(9-phenylfluoren-9-yl)amino]-4-methoxy-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-2-[ethyl-(9-phenylfluoren-9-yl)amino]-4-methoxy-4-oxobutanoic acid
PubChem CID10501979
Molecular FormulaC26H25NO4
Molecular Weight415.49 g/mol
Exact Mass415.18
IUPAC Name(2S)-2-[ethyl-(9-phenylfluoren-9-yl)amino]-4-methoxy-4-oxobutanoic acid
SMILESCCN([C@@H](CC(=O)OC)C(=O)O)C1(c2ccccc2)c2ccccc2-c2ccccc21
InChIInChI=1S/C26H25NO4/c1-3-27(23(25(29)30)17-24(28)31-2)26(18-11-5-4-6-12-18)21-15-9-7-13-19(21)20-14-8-10-16-22(20)26/h4-16,23H,3,17H2,1-2H3,(H,29,30)/t23-/m0/s1
InChIKeyYIUCSUBTUGZMDK-QHCPKHFHSA-N
XLogP4.30
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[ethyl-(9-phenylfluoren-9-yl)amino]-4-methoxy-4-oxobutanoic acid?
The IUPAC name of (2S)-2-[ethyl-(9-phenylfluoren-9-yl)amino]-4-methoxy-4-oxobutanoic acid (CID 10501979) is (2S)-2-[ethyl-(9-phenylfluoren-9-yl)amino]-4-methoxy-4-oxobutanoic acid.
What is the SMILES notation for (2S)-2-[ethyl-(9-phenylfluoren-9-yl)amino]-4-methoxy-4-oxobutanoic acid?
The canonical SMILES for (2S)-2-[ethyl-(9-phenylfluoren-9-yl)amino]-4-methoxy-4-oxobutanoic acid is CCN([C@@H](CC(=O)OC)C(=O)O)C1(c2ccccc2)c2ccccc2-c2ccccc21.
What is the InChIKey of (2S)-2-[ethyl-(9-phenylfluoren-9-yl)amino]-4-methoxy-4-oxobutanoic acid?
The InChIKey is YIUCSUBTUGZMDK-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H25NO4/c1-3-27(23(25(29)30)17-24(28)31-2)26(18-11-5-4-6-12-18)21-15-9-7-13-19(21)20-14-8-10-16-22(20)26/h4-16,23H,3,17H2,1-2H3,(H,29,30)/t23-/m0/s1.
What are the key properties of (2S)-2-[ethyl-(9-phenylfluoren-9-yl)amino]-4-methoxy-4-oxobutanoic acid?
(2S)-2-[ethyl-(9-phenylfluoren-9-yl)amino]-4-methoxy-4-oxobutanoic acid has a molecular weight of 415.49 g/mol, XLogP of 4.30, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[ethyl-(9-phenylfluoren-9-yl)amino]-4-methoxy-4-oxobutanoic acid is sourced from PubChem (CID 10501979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).