2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-phenylmethoxy-1H-indol-3-yl)propanoic acid

C33H28N2O5 — CID 170881860

IUPAC2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-phenylmethoxy-1H-indol-3-yl)propanoic acid
SMILESO=C(NC(Cc1c[nH]c2cccc(OCc3ccccc3)c12)C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C33H28N2O5/c36-32(37)29(17-22-18-34-28-15-8-16-30(31(22)28)39-19-21-9-2-1-3-10-21)35-33(38)40-20-27-25-13-6-4-11-23(25)24-12-5-7-14-26(24)27/h1-16,18,27,29,34H,17,19-20H2,(H,35,38)(H,36,37)
InChIKeyDJAMUILIYNXSFL-UHFFFAOYSA-N
MW532.60 g/mol
LogP6.28
Rot. Bonds9

About 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-phenylmethoxy-1H-indol-3-yl)propanoic acid

2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-phenylmethoxy-1H-indol-3-yl)propanoic acid (PubChem CID 170881860) has the molecular formula C33H28N2O5 and a molecular weight of 532.60 g/mol. Its IUPAC name is 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-phenylmethoxy-1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-phenylmethoxy-1H-indol-3-yl)propanoic acid
PubChem CID170881860
Molecular FormulaC33H28N2O5
Molecular Weight532.60 g/mol
Exact Mass532.20
IUPAC Name2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-phenylmethoxy-1H-indol-3-yl)propanoic acid
SMILESO=C(NC(Cc1c[nH]c2cccc(OCc3ccccc3)c12)C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C33H28N2O5/c36-32(37)29(17-22-18-34-28-15-8-16-30(31(22)28)39-19-21-9-2-1-3-10-21)35-33(38)40-20-27-25-13-6-4-11-23(25)24-12-5-7-14-26(24)27/h1-16,18,27,29,34H,17,19-20H2,(H,35,38)(H,36,37)
InChIKeyDJAMUILIYNXSFL-UHFFFAOYSA-N
XLogP6.28
TPSA100.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.60
LogP ≤ 56.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(5-phenylmethoxy-1H-indol-3-yl)propanoic acid
CID 98071988
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(6-phenylmethoxy-1H-indol-3-yl)propanoic acid
CID 22309446
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(5-phenylmethoxy-1H-indol-3-yl)propanoic acid
CID 22309445
(4-phenylmethoxyphenyl)methyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoate
CID 71311538
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(7-phenyl-1H-indol-3-yl)propanoic acid
CID 155905739
3-[2-[(3-chlorophenyl)methoxy]phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 170882587
(2S)-3-(6-chloro-1H-indol-3-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 46781641
(2S)-3-(6-bromo-1H-indol-3-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 21308673
3-[3,5-bis(phenylmethoxy)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 170882239
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[(4-fluorophenyl)methoxy]phenyl]propanoic acid
CID 170881870
methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoate
CID 131873978
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-hydroxy-3-methoxyphenyl)propanoic acid
CID 103668010

Frequently Asked Questions

What is the IUPAC name of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-phenylmethoxy-1H-indol-3-yl)propanoic acid?
The IUPAC name of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-phenylmethoxy-1H-indol-3-yl)propanoic acid (CID 170881860) is 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-phenylmethoxy-1H-indol-3-yl)propanoic acid.
What is the SMILES notation for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-phenylmethoxy-1H-indol-3-yl)propanoic acid?
The canonical SMILES for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-phenylmethoxy-1H-indol-3-yl)propanoic acid is O=C(NC(Cc1c[nH]c2cccc(OCc3ccccc3)c12)C(=O)O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-phenylmethoxy-1H-indol-3-yl)propanoic acid?
The InChIKey is DJAMUILIYNXSFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28N2O5/c36-32(37)29(17-22-18-34-28-15-8-16-30(31(22)28)39-19-21-9-2-1-3-10-21)35-33(38)40-20-27-25-13-6-4-11-23(25)24-12-5-7-14-26(24)27/h1-16,18,27,29,34H,17,19-20H2,(H,35,38)(H,36,37).
What are the key properties of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-phenylmethoxy-1H-indol-3-yl)propanoic acid?
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-phenylmethoxy-1H-indol-3-yl)propanoic acid has a molecular weight of 532.60 g/mol, XLogP of 6.28, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-phenylmethoxy-1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 170881860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).