(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoic acid

C31H27NO5 — CID 7158569

IUPAC(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoic acid
SMILESO=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C31H27NO5/c33-30(34)18-29(22-14-16-23(17-15-22)36-19-21-8-2-1-3-9-21)32-31(35)37-20-28-26-12-6-4-10-24(26)25-11-5-7-13-27(25)28/h1-17,28-29H,18-20H2,(H,32,35)(H,33,34)/t29-/m0/s1
InChIKeyYSLBIRUTJJQVEM-LJAQVGFWSA-N
MW493.56 g/mol
LogP6.32
Rot. Bonds9

About (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoic acid

(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoic acid (PubChem CID 7158569) has the molecular formula C31H27NO5 and a molecular weight of 493.56 g/mol. Its IUPAC name is (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoic acid.

Molecular Properties

Compound Name(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoic acid
PubChem CID7158569
Molecular FormulaC31H27NO5
Molecular Weight493.56 g/mol
Exact Mass493.19
IUPAC Name(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoic acid
SMILESO=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C31H27NO5/c33-30(34)18-29(22-14-16-23(17-15-22)36-19-21-8-2-1-3-9-21)32-31(35)37-20-28-26-12-6-4-10-24(26)25-11-5-7-13-27(25)28/h1-17,28-29H,18-20H2,(H,32,35)(H,33,34)/t29-/m0/s1
InChIKeyYSLBIRUTJJQVEM-LJAQVGFWSA-N
XLogP6.32
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.56
LogP ≤ 56.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-3-(4-cyanophenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 7023397
(3S)-3-[4-(difluoromethyl)phenyl]-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 103840536
(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-methylsulfanylphenyl)propanoic acid
CID 7158628
(3R)-3-[4-(diethoxymethyl)phenyl]-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 7158552
(4-phenylmethoxyphenyl)methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoate
CID 54084529
3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-thiophen-3-ylpropanoic acid
CID 24902260
3-(3,5-dimethoxyphenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 22309351
(3S)-3-(3,5-dichlorophenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 93493201
lithium (3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate
CID 170576317
(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-methoxyphenyl)propanoic acid
CID 7023343
(3R)-3-(1,3-benzodioxol-5-yl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 7010068
(3S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 103667855

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoic acid?
The IUPAC name of (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoic acid (CID 7158569) is (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoic acid.
What is the SMILES notation for (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoic acid?
The canonical SMILES for (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoic acid is O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(OCc2ccccc2)cc1.
What is the InChIKey of (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoic acid?
The InChIKey is YSLBIRUTJJQVEM-LJAQVGFWSA-N. The full InChI is InChI=1S/C31H27NO5/c33-30(34)18-29(22-14-16-23(17-15-22)36-19-21-8-2-1-3-9-21)32-31(35)37-20-28-26-12-6-4-10-24(26)25-11-5-7-13-27(25)28/h1-17,28-29H,18-20H2,(H,32,35)(H,33,34)/t29-/m0/s1.
What are the key properties of (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoic acid?
(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoic acid has a molecular weight of 493.56 g/mol, XLogP of 6.32, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoic acid is sourced from PubChem (CID 7158569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).