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

C35H33NO6 — CID 156595187

IUPAC(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]propanoic acid
SMILESCC(C)(C)OC(=O)c1cccc(-c2ccc(C[C@H](NC(=O)OCC3c4ccccc4-c4ccccc43)C(=O)O)cc2)c1
InChIInChI=1S/C35H33NO6/c1-35(2,3)42-33(39)25-10-8-9-24(20-25)23-17-15-22(16-18-23)19-31(32(37)38)36-34(40)41-21-30-28-13-6-4-11-26(28)27-12-5-7-14-29(27)30/h4-18,20,30-31H,19,21H2,1-3H3,(H,36,40)(H,37,38)/t31-/m0/s1
InChIKeyVIIIFBUNWXFHLI-HKBQPEDESA-N
MW563.65 g/mol
LogP6.84
Rot. Bonds8

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

(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]propanoic acid (PubChem CID 156595187) has the molecular formula C35H33NO6 and a molecular weight of 563.65 g/mol. Its IUPAC name is (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]propanoic acid
PubChem CID156595187
Molecular FormulaC35H33NO6
Molecular Weight563.65 g/mol
Exact Mass563.23
IUPAC Name(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]propanoic acid
SMILESCC(C)(C)OC(=O)c1cccc(-c2ccc(C[C@H](NC(=O)OCC3c4ccccc4-c4ccccc43)C(=O)O)cc2)c1
InChIInChI=1S/C35H33NO6/c1-35(2,3)42-33(39)25-10-8-9-24(20-25)23-17-15-22(16-18-23)19-31(32(37)38)36-34(40)41-21-30-28-13-6-4-11-26(28)27-12-5-7-14-29(27)30/h4-18,20,30-31H,19,21H2,1-3H3,(H,36,40)(H,37,38)/t31-/m0/s1
InChIKeyVIIIFBUNWXFHLI-HKBQPEDESA-N
XLogP6.84
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.65
LogP ≤ 56.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]propanoic acid?
The IUPAC name of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]propanoic acid (CID 156595187) is (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]propanoic acid is CC(C)(C)OC(=O)c1cccc(-c2ccc(C[C@H](NC(=O)OCC3c4ccccc4-c4ccccc43)C(=O)O)cc2)c1.
What is the InChIKey of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]propanoic acid?
The InChIKey is VIIIFBUNWXFHLI-HKBQPEDESA-N. The full InChI is InChI=1S/C35H33NO6/c1-35(2,3)42-33(39)25-10-8-9-24(20-25)23-17-15-22(16-18-23)19-31(32(37)38)36-34(40)41-21-30-28-13-6-4-11-26(28)27-12-5-7-14-29(27)30/h4-18,20,30-31H,19,21H2,1-3H3,(H,36,40)(H,37,38)/t31-/m0/s1.
What are the key properties of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]propanoic acid?
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]propanoic acid has a molecular weight of 563.65 g/mol, XLogP of 6.84, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]propanoic acid is sourced from PubChem (CID 156595187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).