(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(2,2,3,3,3-pentafluoropropyl)amino]propanoic acid

About (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(2,2,3,3,3-pentafluoropropyl)amino]propanoic acid

(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(2,2,3,3,3-pentafluoropropyl)amino]propanoic acid (PubChem CID 171419418) has the molecular formula C27H29F5N2O6 and a molecular weight of 572.53 g/mol. Its IUPAC name is (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(2,2,3,3,3-pentafluoropropyl)amino]propanoic acid.

Molecular Properties

Compound Name	(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(2,2,3,3,3-pentafluoropropyl)amino]propanoic acid
PubChem CID	171419418
Molecular Formula	C27H29F5N2O6
Molecular Weight	572.53 g/mol
Exact Mass	572.19
IUPAC Name	(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(2,2,3,3,3-pentafluoropropyl)amino]propanoic acid
SMILES	CC(C)(C)OC(=O)CN(C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)CC(F)(F)C(F)(F)F
InChI	InChI=1S/C27H29F5N2O6/c1-25(2,3)40-22(35)13-34(15-26(28,29)27(30,31)32)12-21(23(36)37)33-24(38)39-14-20-18-10-6-4-8-16(18)17-9-5-7-11-19(17)20/h4-11,20-21H,12-15H2,1-3H3,(H,33,38)(H,36,37)/t21-/m0/s1
InChIKey	WWSXGIUGSUYADU-NRFANRHFSA-N
XLogP	4.82
TPSA	105.17 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	10
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.53
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(2,2,3,3,3-pentafluoropropyl)amino]propanoic acid?

The IUPAC name of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(2,2,3,3,3-pentafluoropropyl)amino]propanoic acid (CID 171419418) is (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(2,2,3,3,3-pentafluoropropyl)amino]propanoic acid.

What is the SMILES notation for (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(2,2,3,3,3-pentafluoropropyl)amino]propanoic acid?

The canonical SMILES for (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(2,2,3,3,3-pentafluoropropyl)amino]propanoic acid is CC(C)(C)OC(=O)CN(C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)CC(F)(F)C(F)(F)F.

What is the InChIKey of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(2,2,3,3,3-pentafluoropropyl)amino]propanoic acid?

The InChIKey is WWSXGIUGSUYADU-NRFANRHFSA-N. The full InChI is InChI=1S/C27H29F5N2O6/c1-25(2,3)40-22(35)13-34(15-26(28,29)27(30,31)32)12-21(23(36)37)33-24(38)39-14-20-18-10-6-4-8-16(18)17-9-5-7-11-19(17)20/h4-11,20-21H,12-15H2,1-3H3,(H,33,38)(H,36,37)/t21-/m0/s1.

What are the key properties of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(2,2,3,3,3-pentafluoropropyl)amino]propanoic acid?

(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(2,2,3,3,3-pentafluoropropyl)amino]propanoic acid has a molecular weight of 572.53 g/mol, XLogP of 4.82, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(2,2,3,3,3-pentafluoropropyl)amino]propanoic acid is sourced from PubChem (CID 171419418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).