(2S)-2-[[4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]benzoyl]amino]-3-(4-fluorophenyl)propanoic acid

C32H27FN2O5 — CID 20640050

IUPAC(2S)-2-[[4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]benzoyl]amino]-3-(4-fluorophenyl)propanoic acid
SMILESO=C(NCc1ccc(C(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C32H27FN2O5/c33-23-15-11-20(12-16-23)17-29(31(37)38)35-30(36)22-13-9-21(10-14-22)18-34-32(39)40-19-28-26-7-3-1-5-24(26)25-6-2-4-8-27(25)28/h1-16,28-29H,17-19H2,(H,34,39)(H,35,36)(H,37,38)/t29-/m0/s1
InChIKeyFXFMICWEMTXNCG-LJAQVGFWSA-N
MW538.58 g/mol
LogP5.29
Rot. Bonds9

About (2S)-2-[[4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]benzoyl]amino]-3-(4-fluorophenyl)propanoic acid

(2S)-2-[[4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]benzoyl]amino]-3-(4-fluorophenyl)propanoic acid (PubChem CID 20640050) has the molecular formula C32H27FN2O5 and a molecular weight of 538.58 g/mol. Its IUPAC name is (2S)-2-[[4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]benzoyl]amino]-3-(4-fluorophenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]benzoyl]amino]-3-(4-fluorophenyl)propanoic acid
PubChem CID20640050
Molecular FormulaC32H27FN2O5
Molecular Weight538.58 g/mol
Exact Mass538.19
IUPAC Name(2S)-2-[[4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]benzoyl]amino]-3-(4-fluorophenyl)propanoic acid
SMILESO=C(NCc1ccc(C(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C32H27FN2O5/c33-23-15-11-20(12-16-23)17-29(31(37)38)35-30(36)22-13-9-21(10-14-22)18-34-32(39)40-19-28-26-7-3-1-5-24(26)25-6-2-4-8-27(25)28/h1-16,28-29H,17-19H2,(H,34,39)(H,35,36)(H,37,38)/t29-/m0/s1
InChIKeyFXFMICWEMTXNCG-LJAQVGFWSA-N
XLogP5.29
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.58
LogP ≤ 55.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]benzoyl]amino]-3-(4-fluorophenyl)propanoic acid?
The IUPAC name of (2S)-2-[[4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]benzoyl]amino]-3-(4-fluorophenyl)propanoic acid (CID 20640050) is (2S)-2-[[4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]benzoyl]amino]-3-(4-fluorophenyl)propanoic acid.
What is the SMILES notation for (2S)-2-[[4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]benzoyl]amino]-3-(4-fluorophenyl)propanoic acid?
The canonical SMILES for (2S)-2-[[4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]benzoyl]amino]-3-(4-fluorophenyl)propanoic acid is O=C(NCc1ccc(C(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of (2S)-2-[[4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]benzoyl]amino]-3-(4-fluorophenyl)propanoic acid?
The InChIKey is FXFMICWEMTXNCG-LJAQVGFWSA-N. The full InChI is InChI=1S/C32H27FN2O5/c33-23-15-11-20(12-16-23)17-29(31(37)38)35-30(36)22-13-9-21(10-14-22)18-34-32(39)40-19-28-26-7-3-1-5-24(26)25-6-2-4-8-27(25)28/h1-16,28-29H,17-19H2,(H,34,39)(H,35,36)(H,37,38)/t29-/m0/s1.
What are the key properties of (2S)-2-[[4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]benzoyl]amino]-3-(4-fluorophenyl)propanoic acid?
(2S)-2-[[4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]benzoyl]amino]-3-(4-fluorophenyl)propanoic acid has a molecular weight of 538.58 g/mol, XLogP of 5.29, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]benzoyl]amino]-3-(4-fluorophenyl)propanoic acid is sourced from PubChem (CID 20640050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).