(2R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(2,4-difluorophenyl)methyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid

About (2R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(2,4-difluorophenyl)methyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid

(2R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(2,4-difluorophenyl)methyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid (PubChem CID 22874309) has the molecular formula C30H43F2NO5Si and a molecular weight of 563.76 g/mol. Its IUPAC name is (2R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(2,4-difluorophenyl)methyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid.

Molecular Properties

Compound Name	(2R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(2,4-difluorophenyl)methyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid
PubChem CID	22874309
Molecular Formula	C30H43F2NO5Si
Molecular Weight	563.76 g/mol
Exact Mass	563.29
IUPAC Name	(2R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(2,4-difluorophenyl)methyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid
SMILES	CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](C[C@@H](Cc1ccc(F)cc1F)C(=O)O)O[Si](C)(C)C(C)(C)C
InChI	InChI=1S/C30H43F2NO5Si/c1-29(2,3)37-28(36)33-25(16-20-12-10-9-11-13-20)26(38-39(7,8)30(4,5)6)18-22(27(34)35)17-21-14-15-23(31)19-24(21)32/h9-15,19,22,25-26H,16-18H2,1-8H3,(H,33,36)(H,34,35)/t22-,25+,26+/m1/s1
InChIKey	QVJNMXAXIDIZEW-RZFJZAQRSA-N
XLogP	7.12
TPSA	84.86 Å²
H-Bond Donors	2
H-Bond Acceptors	4
Rotatable Bonds	11
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.76
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(2,4-difluorophenyl)methyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid?

The IUPAC name of (2R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(2,4-difluorophenyl)methyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid (CID 22874309) is (2R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(2,4-difluorophenyl)methyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid.

What is the SMILES notation for (2R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(2,4-difluorophenyl)methyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid?

The canonical SMILES for (2R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(2,4-difluorophenyl)methyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid is CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](C[C@@H](Cc1ccc(F)cc1F)C(=O)O)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of (2R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(2,4-difluorophenyl)methyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid?

The InChIKey is QVJNMXAXIDIZEW-RZFJZAQRSA-N. The full InChI is InChI=1S/C30H43F2NO5Si/c1-29(2,3)37-28(36)33-25(16-20-12-10-9-11-13-20)26(38-39(7,8)30(4,5)6)18-22(27(34)35)17-21-14-15-23(31)19-24(21)32/h9-15,19,22,25-26H,16-18H2,1-8H3,(H,33,36)(H,34,35)/t22-,25+,26+/m1/s1.

What are the key properties of (2R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(2,4-difluorophenyl)methyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid?

(2R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(2,4-difluorophenyl)methyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid has a molecular weight of 563.76 g/mol, XLogP of 7.12, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(2,4-difluorophenyl)methyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid is sourced from PubChem (CID 22874309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).