(2R)-3-[4-(4-benzamidophenyl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid

C37H30N2O5 — CID 137460121

IUPAC(2R)-3-[4-(4-benzamidophenyl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
SMILESO=C(N[C@H](Cc1ccc(-c2ccc(NC(=O)c3ccccc3)cc2)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C37H30N2O5/c40-35(27-8-2-1-3-9-27)38-28-20-18-26(19-21-28)25-16-14-24(15-17-25)22-34(36(41)42)39-37(43)44-23-33-31-12-6-4-10-29(31)30-11-5-7-13-32(30)33/h1-21,33-34H,22-23H2,(H,38,40)(H,39,43)(H,41,42)/t34-/m1/s1
InChIKeyMSFBBBWTCYAVFU-UUWRZZSWSA-N
MW582.66 g/mol
LogP7.14
Rot. Bonds9

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

(2R)-3-[4-(4-benzamidophenyl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid (PubChem CID 137460121) has the molecular formula C37H30N2O5 and a molecular weight of 582.66 g/mol. Its IUPAC name is (2R)-3-[4-(4-benzamidophenyl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name(2R)-3-[4-(4-benzamidophenyl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
PubChem CID137460121
Molecular FormulaC37H30N2O5
Molecular Weight582.66 g/mol
Exact Mass582.22
IUPAC Name(2R)-3-[4-(4-benzamidophenyl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
SMILESO=C(N[C@H](Cc1ccc(-c2ccc(NC(=O)c3ccccc3)cc2)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C37H30N2O5/c40-35(27-8-2-1-3-9-27)38-28-20-18-26(19-21-28)25-16-14-24(15-17-25)22-34(36(41)42)39-37(43)44-23-33-31-12-6-4-10-29(31)30-11-5-7-13-32(30)33/h1-21,33-34H,22-23H2,(H,38,40)(H,39,43)(H,41,42)/t34-/m1/s1
InChIKeyMSFBBBWTCYAVFU-UUWRZZSWSA-N
XLogP7.14
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.66
LogP ≤ 57.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[4-[(2-hydroxyacetyl)amino]phenyl]phenyl]propanoic acid
CID 172529810
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(4-hydroxyphenyl)phenyl]propanoic acid
CID 68763814
3-[4-(4-chlorophenyl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 68765379
(2R)-3-[4-(carbamoylamino)phenyl]-2-[[(2R)-3-[4-(carbamoylamino)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]propanoic acid
CID 172641454
(2S)-3-[4-(3,5-difluorophenyl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 168915558
(2R)-3-(4-tert-butylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 7010381
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(3-fluorophenyl)phenyl]propanoic acid
CID 167994831
CID 175564084
CID 175564084
(2S)-3-[4-[(N'-benzhydrylcarbamimidoyl)amino]phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 170328612
3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 4712502
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]propanoic acid
CID 74223802
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(methanesulfonamido)phenyl]propanoic acid
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Frequently Asked Questions

What is the IUPAC name of (2R)-3-[4-(4-benzamidophenyl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The IUPAC name of (2R)-3-[4-(4-benzamidophenyl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid (CID 137460121) is (2R)-3-[4-(4-benzamidophenyl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid.
What is the SMILES notation for (2R)-3-[4-(4-benzamidophenyl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The canonical SMILES for (2R)-3-[4-(4-benzamidophenyl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid is O=C(N[C@H](Cc1ccc(-c2ccc(NC(=O)c3ccccc3)cc2)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of (2R)-3-[4-(4-benzamidophenyl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The InChIKey is MSFBBBWTCYAVFU-UUWRZZSWSA-N. The full InChI is InChI=1S/C37H30N2O5/c40-35(27-8-2-1-3-9-27)38-28-20-18-26(19-21-28)25-16-14-24(15-17-25)22-34(36(41)42)39-37(43)44-23-33-31-12-6-4-10-29(31)30-11-5-7-13-32(30)33/h1-21,33-34H,22-23H2,(H,38,40)(H,39,43)(H,41,42)/t34-/m1/s1.
What are the key properties of (2R)-3-[4-(4-benzamidophenyl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
(2R)-3-[4-(4-benzamidophenyl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid has a molecular weight of 582.66 g/mol, XLogP of 7.14, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[4-(4-benzamidophenyl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 137460121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).