(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-(4-methoxyphenyl)phenyl]propanoic acid

C31H27NO5 — CID 177277599

IUPAC(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-(4-methoxyphenyl)phenyl]propanoic acid
SMILESCOc1ccc(-c2cccc(C[C@H](NC(=O)OCC3c4ccccc4-c4ccccc43)C(=O)O)c2)cc1
InChIInChI=1S/C31H27NO5/c1-36-23-15-13-21(14-16-23)22-8-6-7-20(17-22)18-29(30(33)34)32-31(35)37-19-28-26-11-4-2-9-24(26)25-10-3-5-12-27(25)28/h2-17,28-29H,18-19H2,1H3,(H,32,35)(H,33,34)/t29-/m0/s1
InChIKeyDVLMCXHZTUXVQP-LJAQVGFWSA-N
MW493.56 g/mol
LogP5.90
Rot. Bonds8

About (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-(4-methoxyphenyl)phenyl]propanoic acid

(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-(4-methoxyphenyl)phenyl]propanoic acid (PubChem CID 177277599) has the molecular formula C31H27NO5 and a molecular weight of 493.56 g/mol. Its IUPAC name is (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-(4-methoxyphenyl)phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-(4-methoxyphenyl)phenyl]propanoic acid
PubChem CID177277599
Molecular FormulaC31H27NO5
Molecular Weight493.56 g/mol
Exact Mass493.19
IUPAC Name(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-(4-methoxyphenyl)phenyl]propanoic acid
SMILESCOc1ccc(-c2cccc(C[C@H](NC(=O)OCC3c4ccccc4-c4ccccc43)C(=O)O)c2)cc1
InChIInChI=1S/C31H27NO5/c1-36-23-15-13-21(14-16-23)22-8-6-7-20(17-22)18-29(30(33)34)32-31(35)37-19-28-26-11-4-2-9-24(26)25-10-3-5-12-27(25)28/h2-17,28-29H,18-19H2,1H3,(H,32,35)(H,33,34)/t29-/m0/s1
InChIKeyDVLMCXHZTUXVQP-LJAQVGFWSA-N
XLogP5.90
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.56
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-methylsulfonyloxyphenyl)propanoic acid
CID 87297890
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(3-fluorophenyl)phenyl]propanoic acid
CID 167994831
(2S)-3-(3-bromophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 2734448
(2R)-3-(3-chloro-5-methoxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 172894275
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-methoxy-4-methylphenyl)propanoic acid
CID 172894185
3-[3-(difluoromethoxy)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 165368999
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(6-methylnaphthalen-2-yl)propanoic acid
CID 155905592
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(4-hydroxyphenyl)phenyl]propanoic acid
CID 68763814
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-methylsulfonylphenyl)propanoic acid
CID 171702916
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-fluoro-3-methoxyphenyl)propanoic acid
CID 172894149
methane;(4-methoxyphenyl)methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate
CID 51341624
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2,4,6-trimethoxyphenyl)propanoic acid
CID 170881733

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-(4-methoxyphenyl)phenyl]propanoic acid?
The IUPAC name of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-(4-methoxyphenyl)phenyl]propanoic acid (CID 177277599) is (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-(4-methoxyphenyl)phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-(4-methoxyphenyl)phenyl]propanoic acid?
The canonical SMILES for (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-(4-methoxyphenyl)phenyl]propanoic acid is COc1ccc(-c2cccc(C[C@H](NC(=O)OCC3c4ccccc4-c4ccccc43)C(=O)O)c2)cc1.
What is the InChIKey of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-(4-methoxyphenyl)phenyl]propanoic acid?
The InChIKey is DVLMCXHZTUXVQP-LJAQVGFWSA-N. The full InChI is InChI=1S/C31H27NO5/c1-36-23-15-13-21(14-16-23)22-8-6-7-20(17-22)18-29(30(33)34)32-31(35)37-19-28-26-11-4-2-9-24(26)25-10-3-5-12-27(25)28/h2-17,28-29H,18-19H2,1H3,(H,32,35)(H,33,34)/t29-/m0/s1.
What are the key properties of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-(4-methoxyphenyl)phenyl]propanoic acid?
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-(4-methoxyphenyl)phenyl]propanoic acid has a molecular weight of 493.56 g/mol, XLogP of 5.90, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-(4-methoxyphenyl)phenyl]propanoic acid is sourced from PubChem (CID 177277599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).