2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-(4-phenylmethoxyphenyl)propanoic acid

C32H29NO5 — CID 73090543

IUPAC2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-(4-phenylmethoxyphenyl)propanoic acid
SMILESCN(C(=O)OCC1c2ccccc2-c2ccccc21)C(Cc1ccc(OCc2ccccc2)cc1)C(=O)O
InChIInChI=1S/C32H29NO5/c1-33(32(36)38-21-29-27-13-7-5-11-25(27)26-12-6-8-14-28(26)29)30(31(34)35)19-22-15-17-24(18-16-22)37-20-23-9-3-2-4-10-23/h2-18,29-30H,19-21H2,1H3,(H,34,35)
InChIKeyPWRIYHZWFNFNDD-UHFFFAOYSA-N
MW507.59 g/mol
LogP6.14
Rot. Bonds9

About 2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-(4-phenylmethoxyphenyl)propanoic acid

2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-(4-phenylmethoxyphenyl)propanoic acid (PubChem CID 73090543) has the molecular formula C32H29NO5 and a molecular weight of 507.59 g/mol. Its IUPAC name is 2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-(4-phenylmethoxyphenyl)propanoic acid.

Molecular Properties

Compound Name2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-(4-phenylmethoxyphenyl)propanoic acid
PubChem CID73090543
Molecular FormulaC32H29NO5
Molecular Weight507.59 g/mol
Exact Mass507.20
IUPAC Name2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-(4-phenylmethoxyphenyl)propanoic acid
SMILESCN(C(=O)OCC1c2ccccc2-c2ccccc21)C(Cc1ccc(OCc2ccccc2)cc1)C(=O)O
InChIInChI=1S/C32H29NO5/c1-33(32(36)38-21-29-27-13-7-5-11-25(27)26-12-6-8-14-28(26)29)30(31(34)35)19-22-15-17-24(18-16-22)37-20-23-9-3-2-4-10-23/h2-18,29-30H,19-21H2,1H3,(H,34,35)
InChIKeyPWRIYHZWFNFNDD-UHFFFAOYSA-N
XLogP6.14
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.59
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-(4-phenylmethoxyphenyl)propanoic acid?
The IUPAC name of 2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-(4-phenylmethoxyphenyl)propanoic acid (CID 73090543) is 2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-(4-phenylmethoxyphenyl)propanoic acid.
What is the SMILES notation for 2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-(4-phenylmethoxyphenyl)propanoic acid?
The canonical SMILES for 2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-(4-phenylmethoxyphenyl)propanoic acid is CN(C(=O)OCC1c2ccccc2-c2ccccc21)C(Cc1ccc(OCc2ccccc2)cc1)C(=O)O.
What is the InChIKey of 2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-(4-phenylmethoxyphenyl)propanoic acid?
The InChIKey is PWRIYHZWFNFNDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29NO5/c1-33(32(36)38-21-29-27-13-7-5-11-25(27)26-12-6-8-14-28(26)29)30(31(34)35)19-22-15-17-24(18-16-22)37-20-23-9-3-2-4-10-23/h2-18,29-30H,19-21H2,1H3,(H,34,35).
What are the key properties of 2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-(4-phenylmethoxyphenyl)propanoic acid?
2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-(4-phenylmethoxyphenyl)propanoic acid has a molecular weight of 507.59 g/mol, XLogP of 6.14, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-(4-phenylmethoxyphenyl)propanoic acid is sourced from PubChem (CID 73090543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).