methyl (2S)-4-[(7-fluoro-9H-fluoren-2-yl)amino]-4-oxo-2-(phenylmethoxycarbonylamino)butanoate

C26H23FN2O5 — CID 131741823

IUPACmethyl (2S)-4-[(7-fluoro-9H-fluoren-2-yl)amino]-4-oxo-2-(phenylmethoxycarbonylamino)butanoate
SMILESCOC(=O)[C@H](CC(=O)Nc1ccc2c(c1)Cc1cc(F)ccc1-2)NC(=O)OCc1ccccc1
InChIInChI=1S/C26H23FN2O5/c1-33-25(31)23(29-26(32)34-15-16-5-3-2-4-6-16)14-24(30)28-20-8-10-22-18(13-20)11-17-12-19(27)7-9-21(17)22/h2-10,12-13,23H,11,14-15H2,1H3,(H,28,30)(H,29,32)/t23-/m0/s1
InChIKeyBUUPWPXDSGSJSH-QHCPKHFHSA-N
MW462.48 g/mol
LogP4.19
Rot. Bonds7

About methyl (2S)-4-[(7-fluoro-9H-fluoren-2-yl)amino]-4-oxo-2-(phenylmethoxycarbonylamino)butanoate

methyl (2S)-4-[(7-fluoro-9H-fluoren-2-yl)amino]-4-oxo-2-(phenylmethoxycarbonylamino)butanoate (PubChem CID 131741823) has the molecular formula C26H23FN2O5 and a molecular weight of 462.48 g/mol. Its IUPAC name is methyl (2S)-4-[(7-fluoro-9H-fluoren-2-yl)amino]-4-oxo-2-(phenylmethoxycarbonylamino)butanoate.

Molecular Properties

Compound Namemethyl (2S)-4-[(7-fluoro-9H-fluoren-2-yl)amino]-4-oxo-2-(phenylmethoxycarbonylamino)butanoate
PubChem CID131741823
Molecular FormulaC26H23FN2O5
Molecular Weight462.48 g/mol
Exact Mass462.16
IUPAC Namemethyl (2S)-4-[(7-fluoro-9H-fluoren-2-yl)amino]-4-oxo-2-(phenylmethoxycarbonylamino)butanoate
SMILESCOC(=O)[C@H](CC(=O)Nc1ccc2c(c1)Cc1cc(F)ccc1-2)NC(=O)OCc1ccccc1
InChIInChI=1S/C26H23FN2O5/c1-33-25(31)23(29-26(32)34-15-16-5-3-2-4-6-16)14-24(30)28-20-8-10-22-18(13-20)11-17-12-19(27)7-9-21(17)22/h2-10,12-13,23H,11,14-15H2,1H3,(H,28,30)(H,29,32)/t23-/m0/s1
InChIKeyBUUPWPXDSGSJSH-QHCPKHFHSA-N
XLogP4.19
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.48
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-4-[(7-fluoro-9H-fluoren-2-yl)amino]-4-oxo-2-(phenylmethoxycarbonylamino)butanoate?
The IUPAC name of methyl (2S)-4-[(7-fluoro-9H-fluoren-2-yl)amino]-4-oxo-2-(phenylmethoxycarbonylamino)butanoate (CID 131741823) is methyl (2S)-4-[(7-fluoro-9H-fluoren-2-yl)amino]-4-oxo-2-(phenylmethoxycarbonylamino)butanoate.
What is the SMILES notation for methyl (2S)-4-[(7-fluoro-9H-fluoren-2-yl)amino]-4-oxo-2-(phenylmethoxycarbonylamino)butanoate?
The canonical SMILES for methyl (2S)-4-[(7-fluoro-9H-fluoren-2-yl)amino]-4-oxo-2-(phenylmethoxycarbonylamino)butanoate is COC(=O)[C@H](CC(=O)Nc1ccc2c(c1)Cc1cc(F)ccc1-2)NC(=O)OCc1ccccc1.
What is the InChIKey of methyl (2S)-4-[(7-fluoro-9H-fluoren-2-yl)amino]-4-oxo-2-(phenylmethoxycarbonylamino)butanoate?
The InChIKey is BUUPWPXDSGSJSH-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H23FN2O5/c1-33-25(31)23(29-26(32)34-15-16-5-3-2-4-6-16)14-24(30)28-20-8-10-22-18(13-20)11-17-12-19(27)7-9-21(17)22/h2-10,12-13,23H,11,14-15H2,1H3,(H,28,30)(H,29,32)/t23-/m0/s1.
What are the key properties of methyl (2S)-4-[(7-fluoro-9H-fluoren-2-yl)amino]-4-oxo-2-(phenylmethoxycarbonylamino)butanoate?
methyl (2S)-4-[(7-fluoro-9H-fluoren-2-yl)amino]-4-oxo-2-(phenylmethoxycarbonylamino)butanoate has a molecular weight of 462.48 g/mol, XLogP of 4.19, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-4-[(7-fluoro-9H-fluoren-2-yl)amino]-4-oxo-2-(phenylmethoxycarbonylamino)butanoate is sourced from PubChem (CID 131741823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).