(3R)-3-[[3-(9H-fluoren-9-ylmethoxy)-3-oxo-1-phenylprop-1-en-2-yl]amino]pentanoic acid

C28H27NO4 — CID 70065091

IUPAC(3R)-3-[[3-(9H-fluoren-9-ylmethoxy)-3-oxo-1-phenylprop-1-en-2-yl]amino]pentanoic acid
SMILESCC[C@H](CC(=O)O)NC(=Cc1ccccc1)C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C28H27NO4/c1-2-20(17-27(30)31)29-26(16-19-10-4-3-5-11-19)28(32)33-18-25-23-14-8-6-12-21(23)22-13-7-9-15-24(22)25/h3-16,20,25,29H,2,17-18H2,1H3,(H,30,31)/t20-/m1/s1
InChIKeyRQALBMOXNSKUGF-HXUWFJFHSA-N
MW441.53 g/mol
LogP5.23
Rot. Bonds9

About (3R)-3-[[3-(9H-fluoren-9-ylmethoxy)-3-oxo-1-phenylprop-1-en-2-yl]amino]pentanoic acid

(3R)-3-[[3-(9H-fluoren-9-ylmethoxy)-3-oxo-1-phenylprop-1-en-2-yl]amino]pentanoic acid (PubChem CID 70065091) has the molecular formula C28H27NO4 and a molecular weight of 441.53 g/mol. Its IUPAC name is (3R)-3-[[3-(9H-fluoren-9-ylmethoxy)-3-oxo-1-phenylprop-1-en-2-yl]amino]pentanoic acid.

Molecular Properties

Compound Name(3R)-3-[[3-(9H-fluoren-9-ylmethoxy)-3-oxo-1-phenylprop-1-en-2-yl]amino]pentanoic acid
PubChem CID70065091
Molecular FormulaC28H27NO4
Molecular Weight441.53 g/mol
Exact Mass441.19
IUPAC Name(3R)-3-[[3-(9H-fluoren-9-ylmethoxy)-3-oxo-1-phenylprop-1-en-2-yl]amino]pentanoic acid
SMILESCC[C@H](CC(=O)O)NC(=Cc1ccccc1)C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C28H27NO4/c1-2-20(17-27(30)31)29-26(16-19-10-4-3-5-11-19)28(32)33-18-25-23-14-8-6-12-21(23)22-13-7-9-15-24(22)25/h3-16,20,25,29H,2,17-18H2,1H3,(H,30,31)/t20-/m1/s1
InChIKeyRQALBMOXNSKUGF-HXUWFJFHSA-N
XLogP5.23
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.53
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

(2S)-2-[[(E)-3-(9H-fluoren-9-ylmethoxy)-3-oxo-1-phenylprop-1-en-2-yl]amino]propanoic acid
CID 71306974
(3R)-3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoylamino]pentanoic acid
CID 165466286
(3R)-3-[[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]pentanoic acid
CID 165499514
3-(9H-fluoren-9-ylmethoxycarbonylamino)-6-phenylhex-5-enoic acid
CID 53398005
3-ethyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid
CID 75110601
(3R)-3-[[(2S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)oxolane-2-carbonyl]amino]pentanoic acid
CID 178196476
3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]pentanoic acid
CID 81064501
(3S)-4-cyclopropyl-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid
CID 171703009
3-[[(1R,3R,5R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)bicyclo[3.1.0]hexane-1-carbonyl]amino]pentanoic acid
CID 178199011
9H-fluoren-9-ylmethyl N-hexan-3-ylcarbamate
CID 118461263
(3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-5,5-dimethylhexanoic acid
CID 163358524
(3S)-6-amino-3-(9H-fluoren-9-ylmethoxycarbonylamino)-6-oxohexanoic acid
CID 7010013

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[3-(9H-fluoren-9-ylmethoxy)-3-oxo-1-phenylprop-1-en-2-yl]amino]pentanoic acid?
The IUPAC name of (3R)-3-[[3-(9H-fluoren-9-ylmethoxy)-3-oxo-1-phenylprop-1-en-2-yl]amino]pentanoic acid (CID 70065091) is (3R)-3-[[3-(9H-fluoren-9-ylmethoxy)-3-oxo-1-phenylprop-1-en-2-yl]amino]pentanoic acid.
What is the SMILES notation for (3R)-3-[[3-(9H-fluoren-9-ylmethoxy)-3-oxo-1-phenylprop-1-en-2-yl]amino]pentanoic acid?
The canonical SMILES for (3R)-3-[[3-(9H-fluoren-9-ylmethoxy)-3-oxo-1-phenylprop-1-en-2-yl]amino]pentanoic acid is CC[C@H](CC(=O)O)NC(=Cc1ccccc1)C(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of (3R)-3-[[3-(9H-fluoren-9-ylmethoxy)-3-oxo-1-phenylprop-1-en-2-yl]amino]pentanoic acid?
The InChIKey is RQALBMOXNSKUGF-HXUWFJFHSA-N. The full InChI is InChI=1S/C28H27NO4/c1-2-20(17-27(30)31)29-26(16-19-10-4-3-5-11-19)28(32)33-18-25-23-14-8-6-12-21(23)22-13-7-9-15-24(22)25/h3-16,20,25,29H,2,17-18H2,1H3,(H,30,31)/t20-/m1/s1.
What are the key properties of (3R)-3-[[3-(9H-fluoren-9-ylmethoxy)-3-oxo-1-phenylprop-1-en-2-yl]amino]pentanoic acid?
(3R)-3-[[3-(9H-fluoren-9-ylmethoxy)-3-oxo-1-phenylprop-1-en-2-yl]amino]pentanoic acid has a molecular weight of 441.53 g/mol, XLogP of 5.23, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[3-(9H-fluoren-9-ylmethoxy)-3-oxo-1-phenylprop-1-en-2-yl]amino]pentanoic acid is sourced from PubChem (CID 70065091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).