(2S)-2-[[(E)-3-(9H-fluoren-9-ylmethoxy)-3-oxo-1-phenylprop-1-en-2-yl]amino]propanoic acid

C26H23NO4 — CID 71306974

IUPAC(2S)-2-[[(E)-3-(9H-fluoren-9-ylmethoxy)-3-oxo-1-phenylprop-1-en-2-yl]amino]propanoic acid
SMILESC[C@H](N/C(=C/c1ccccc1)C(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChIInChI=1S/C26H23NO4/c1-17(25(28)29)27-24(15-18-9-3-2-4-10-18)26(30)31-16-23-21-13-7-5-11-19(21)20-12-6-8-14-22(20)23/h2-15,17,23,27H,16H2,1H3,(H,28,29)/b24-15+/t17-/m0/s1
InChIKeyXOGMPCIIFJLWRX-SYXCRGJESA-N
MW413.47 g/mol
LogP4.45
Rot. Bonds7

About (2S)-2-[[(E)-3-(9H-fluoren-9-ylmethoxy)-3-oxo-1-phenylprop-1-en-2-yl]amino]propanoic acid

(2S)-2-[[(E)-3-(9H-fluoren-9-ylmethoxy)-3-oxo-1-phenylprop-1-en-2-yl]amino]propanoic acid (PubChem CID 71306974) has the molecular formula C26H23NO4 and a molecular weight of 413.47 g/mol. Its IUPAC name is (2S)-2-[[(E)-3-(9H-fluoren-9-ylmethoxy)-3-oxo-1-phenylprop-1-en-2-yl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(E)-3-(9H-fluoren-9-ylmethoxy)-3-oxo-1-phenylprop-1-en-2-yl]amino]propanoic acid
PubChem CID71306974
Molecular FormulaC26H23NO4
Molecular Weight413.47 g/mol
Exact Mass413.16
IUPAC Name(2S)-2-[[(E)-3-(9H-fluoren-9-ylmethoxy)-3-oxo-1-phenylprop-1-en-2-yl]amino]propanoic acid
SMILESC[C@H](N/C(=C/c1ccccc1)C(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChIInChI=1S/C26H23NO4/c1-17(25(28)29)27-24(15-18-9-3-2-4-10-18)26(30)31-16-23-21-13-7-5-11-19(21)20-12-6-8-14-22(20)23/h2-15,17,23,27H,16H2,1H3,(H,28,29)/b24-15+/t17-/m0/s1
InChIKeyXOGMPCIIFJLWRX-SYXCRGJESA-N
XLogP4.45
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2S)-2-[[(E)-3-(9H-fluoren-9-ylmethoxy)-3-oxo-1-phenylprop-1-en-2-yl]amino]propanoic acid with MolForge

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Related Compounds

(3R)-3-[[3-(9H-fluoren-9-ylmethoxy)-3-oxo-1-phenylprop-1-en-2-yl]amino]pentanoic acid
CID 70065091
2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid;hydrochloride
CID 77247911
(2S)-2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)propanoic acid;hydrate
CID 45157536
(2R)-2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetyl]amino]propanoic acid
CID 165482688
2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)-3-methylbutanoic acid
CID 138112851
(2S)-2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]propanoic acid
CID 122173539
(2R,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxybutanoic acid
CID 6992534
3-ethyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid
CID 75110601
2-[9H-fluoren-9-ylmethoxycarbonyl(methoxycarbonyl)amino]propanoic acid
CID 174989747
2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-3-methylbutanoic acid
CID 71343106
(2S,3S)-5-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methyl-5-oxopentanoic acid
CID 102324396
(2S)-4-(15N)azanyl-2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)-4-oxobutanoic acid
CID 71308913

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(E)-3-(9H-fluoren-9-ylmethoxy)-3-oxo-1-phenylprop-1-en-2-yl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[(E)-3-(9H-fluoren-9-ylmethoxy)-3-oxo-1-phenylprop-1-en-2-yl]amino]propanoic acid (CID 71306974) is (2S)-2-[[(E)-3-(9H-fluoren-9-ylmethoxy)-3-oxo-1-phenylprop-1-en-2-yl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[(E)-3-(9H-fluoren-9-ylmethoxy)-3-oxo-1-phenylprop-1-en-2-yl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[(E)-3-(9H-fluoren-9-ylmethoxy)-3-oxo-1-phenylprop-1-en-2-yl]amino]propanoic acid is C[C@H](N/C(=C/c1ccccc1)C(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O.
What is the InChIKey of (2S)-2-[[(E)-3-(9H-fluoren-9-ylmethoxy)-3-oxo-1-phenylprop-1-en-2-yl]amino]propanoic acid?
The InChIKey is XOGMPCIIFJLWRX-SYXCRGJESA-N. The full InChI is InChI=1S/C26H23NO4/c1-17(25(28)29)27-24(15-18-9-3-2-4-10-18)26(30)31-16-23-21-13-7-5-11-19(21)20-12-6-8-14-22(20)23/h2-15,17,23,27H,16H2,1H3,(H,28,29)/b24-15+/t17-/m0/s1.
What are the key properties of (2S)-2-[[(E)-3-(9H-fluoren-9-ylmethoxy)-3-oxo-1-phenylprop-1-en-2-yl]amino]propanoic acid?
(2S)-2-[[(E)-3-(9H-fluoren-9-ylmethoxy)-3-oxo-1-phenylprop-1-en-2-yl]amino]propanoic acid has a molecular weight of 413.47 g/mol, XLogP of 4.45, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(E)-3-(9H-fluoren-9-ylmethoxy)-3-oxo-1-phenylprop-1-en-2-yl]amino]propanoic acid is sourced from PubChem (CID 71306974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).