(3S)-2-methyl-4-oxo-3-[(9-phenylfluoren-9-yl)amino]-4-phenylmethoxybutanoic acid

C31H27NO4 — CID 141334405

IUPAC(3S)-2-methyl-4-oxo-3-[(9-phenylfluoren-9-yl)amino]-4-phenylmethoxybutanoic acid
SMILESCC(C(=O)O)[C@H](NC1(c2ccccc2)c2ccccc2-c2ccccc21)C(=O)OCc1ccccc1
InChIInChI=1S/C31H27NO4/c1-21(29(33)34)28(30(35)36-20-22-12-4-2-5-13-22)32-31(23-14-6-3-7-15-23)26-18-10-8-16-24(26)25-17-9-11-19-27(25)31/h2-19,21,28,32H,20H2,1H3,(H,33,34)/t21?,28-/m0/s1
InChIKeyPJBIUGSYDJTQAB-QVWGJOIVSA-N
MW477.56 g/mol
LogP5.38
Rot. Bonds8

About (3S)-2-methyl-4-oxo-3-[(9-phenylfluoren-9-yl)amino]-4-phenylmethoxybutanoic acid

(3S)-2-methyl-4-oxo-3-[(9-phenylfluoren-9-yl)amino]-4-phenylmethoxybutanoic acid (PubChem CID 141334405) has the molecular formula C31H27NO4 and a molecular weight of 477.56 g/mol. Its IUPAC name is (3S)-2-methyl-4-oxo-3-[(9-phenylfluoren-9-yl)amino]-4-phenylmethoxybutanoic acid.

Molecular Properties

Compound Name(3S)-2-methyl-4-oxo-3-[(9-phenylfluoren-9-yl)amino]-4-phenylmethoxybutanoic acid
PubChem CID141334405
Molecular FormulaC31H27NO4
Molecular Weight477.56 g/mol
Exact Mass477.19
IUPAC Name(3S)-2-methyl-4-oxo-3-[(9-phenylfluoren-9-yl)amino]-4-phenylmethoxybutanoic acid
SMILESCC(C(=O)O)[C@H](NC1(c2ccccc2)c2ccccc2-c2ccccc21)C(=O)OCc1ccccc1
InChIInChI=1S/C31H27NO4/c1-21(29(33)34)28(30(35)36-20-22-12-4-2-5-13-22)32-31(23-14-6-3-7-15-23)26-18-10-8-16-24(26)25-17-9-11-19-27(25)31/h2-19,21,28,32H,20H2,1H3,(H,33,34)/t21?,28-/m0/s1
InChIKeyPJBIUGSYDJTQAB-QVWGJOIVSA-N
XLogP5.38
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.56
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3S)-2-methyl-4-oxo-3-[(9-phenylfluoren-9-yl)amino]-4-phenylmethoxybutanoic acid with MolForge

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Related Compounds

1-O-benzyl 4-O-methyl 2-[(9-phenylfluoren-9-yl)amino]butanedioate
CID 66648507
benzyl (2S)-3-methyl-2-[2-[(9-phenylfluoren-9-yl)amino]pent-4-enoylamino]butanoate
CID 59958820
2-[(9-phenylfluoren-9-yl)amino]propanoic acid
CID 22116668
dimethyl 2-[(9-phenylfluoren-9-yl)amino]-3-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]butanedioate
CID 5199772
4-hydroxy-3-methyl-2-[(9-phenylfluoren-9-yl)amino]butanamide
CID 142746764
(2S,4S)-2-methyl-5-[(2-methylpropan-2-yl)oxy]-5-oxo-4-[(9-phenylfluoren-9-yl)amino]pentanoic acid
CID 10551810
benzyl (2S)-3-methyl-2-(methylamino)butanoate
CID 7020231
benzyl (2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2-[(9-phenylfluoren-9-yl)amino]butanoate
CID 67151360
acetic acid;(3R)-3-amino-2-methyl-4-oxo-4-phenylmethoxybutanoic acid
CID 67782455
2,2-dimethyl-3-[(9-phenylfluoren-9-yl)amino]butanedioic acid
CID 175564085
dimethyl (2R,3R)-2-[benzyl-(9-phenylfluoren-9-yl)amino]-3-methylbutanedioate
CID 10346060
methyl (2S)-3-cyclohexyl-2-[(9-phenylfluoren-9-yl)amino]propanoate
CID 10788530

Frequently Asked Questions

What is the IUPAC name of (3S)-2-methyl-4-oxo-3-[(9-phenylfluoren-9-yl)amino]-4-phenylmethoxybutanoic acid?
The IUPAC name of (3S)-2-methyl-4-oxo-3-[(9-phenylfluoren-9-yl)amino]-4-phenylmethoxybutanoic acid (CID 141334405) is (3S)-2-methyl-4-oxo-3-[(9-phenylfluoren-9-yl)amino]-4-phenylmethoxybutanoic acid.
What is the SMILES notation for (3S)-2-methyl-4-oxo-3-[(9-phenylfluoren-9-yl)amino]-4-phenylmethoxybutanoic acid?
The canonical SMILES for (3S)-2-methyl-4-oxo-3-[(9-phenylfluoren-9-yl)amino]-4-phenylmethoxybutanoic acid is CC(C(=O)O)[C@H](NC1(c2ccccc2)c2ccccc2-c2ccccc21)C(=O)OCc1ccccc1.
What is the InChIKey of (3S)-2-methyl-4-oxo-3-[(9-phenylfluoren-9-yl)amino]-4-phenylmethoxybutanoic acid?
The InChIKey is PJBIUGSYDJTQAB-QVWGJOIVSA-N. The full InChI is InChI=1S/C31H27NO4/c1-21(29(33)34)28(30(35)36-20-22-12-4-2-5-13-22)32-31(23-14-6-3-7-15-23)26-18-10-8-16-24(26)25-17-9-11-19-27(25)31/h2-19,21,28,32H,20H2,1H3,(H,33,34)/t21?,28-/m0/s1.
What are the key properties of (3S)-2-methyl-4-oxo-3-[(9-phenylfluoren-9-yl)amino]-4-phenylmethoxybutanoic acid?
(3S)-2-methyl-4-oxo-3-[(9-phenylfluoren-9-yl)amino]-4-phenylmethoxybutanoic acid has a molecular weight of 477.56 g/mol, XLogP of 5.38, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-methyl-4-oxo-3-[(9-phenylfluoren-9-yl)amino]-4-phenylmethoxybutanoic acid is sourced from PubChem (CID 141334405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).