(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3,4,5-trimethoxyphenyl)propanoic acid

C27H27NO7 — CID 10885274

IUPAC(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3,4,5-trimethoxyphenyl)propanoic acid
SMILESCOc1cc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc(OC)c1OC
InChIInChI=1S/C27H27NO7/c1-32-23-13-16(14-24(33-2)25(23)34-3)12-22(26(29)30)28-27(31)35-15-21-19-10-6-4-8-17(19)18-9-5-7-11-20(18)21/h4-11,13-14,21-22H,12,15H2,1-3H3,(H,28,31)(H,29,30)/t22-/m0/s1
InChIKeyZMYXJFNOVGJURH-QFIPXVFZSA-N
MW477.51 g/mol
LogP4.25
Rot. Bonds9

About (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3,4,5-trimethoxyphenyl)propanoic acid

(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3,4,5-trimethoxyphenyl)propanoic acid (PubChem CID 10885274) has the molecular formula C27H27NO7 and a molecular weight of 477.51 g/mol. Its IUPAC name is (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3,4,5-trimethoxyphenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3,4,5-trimethoxyphenyl)propanoic acid
PubChem CID10885274
Molecular FormulaC27H27NO7
Molecular Weight477.51 g/mol
Exact Mass477.18
IUPAC Name(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3,4,5-trimethoxyphenyl)propanoic acid
SMILESCOc1cc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc(OC)c1OC
InChIInChI=1S/C27H27NO7/c1-32-23-13-16(14-24(33-2)25(23)34-3)12-22(26(29)30)28-27(31)35-15-21-19-10-6-4-8-17(19)18-9-5-7-11-20(18)21/h4-11,13-14,21-22H,12,15H2,1-3H3,(H,28,31)(H,29,30)/t22-/m0/s1
InChIKeyZMYXJFNOVGJURH-QFIPXVFZSA-N
XLogP4.25
TPSA103.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.51
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3,4,5-trimethoxyphenyl)propanoic acid?
The IUPAC name of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3,4,5-trimethoxyphenyl)propanoic acid (CID 10885274) is (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3,4,5-trimethoxyphenyl)propanoic acid.
What is the SMILES notation for (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3,4,5-trimethoxyphenyl)propanoic acid?
The canonical SMILES for (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3,4,5-trimethoxyphenyl)propanoic acid is COc1cc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc(OC)c1OC.
What is the InChIKey of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3,4,5-trimethoxyphenyl)propanoic acid?
The InChIKey is ZMYXJFNOVGJURH-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H27NO7/c1-32-23-13-16(14-24(33-2)25(23)34-3)12-22(26(29)30)28-27(31)35-15-21-19-10-6-4-8-17(19)18-9-5-7-11-20(18)21/h4-11,13-14,21-22H,12,15H2,1-3H3,(H,28,31)(H,29,30)/t22-/m0/s1.
What are the key properties of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3,4,5-trimethoxyphenyl)propanoic acid?
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3,4,5-trimethoxyphenyl)propanoic acid has a molecular weight of 477.51 g/mol, XLogP of 4.25, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3,4,5-trimethoxyphenyl)propanoic acid is sourced from PubChem (CID 10885274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).