(2R,4S,5S)-4-(2,3-dimethylbutan-2-ylsilyloxy)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-2-propylhexanoic acid

About (2R,4S,5S)-4-(2,3-dimethylbutan-2-ylsilyloxy)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-2-propylhexanoic acid

(2R,4S,5S)-4-(2,3-dimethylbutan-2-ylsilyloxy)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-2-propylhexanoic acid (PubChem CID 173252816) has the molecular formula C26H45NO5Si and a molecular weight of 479.73 g/mol. Its IUPAC name is (2R,4S,5S)-4-(2,3-dimethylbutan-2-ylsilyloxy)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-2-propylhexanoic acid.

Molecular Properties

Compound Name	(2R,4S,5S)-4-(2,3-dimethylbutan-2-ylsilyloxy)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-2-propylhexanoic acid
PubChem CID	173252816
Molecular Formula	C26H45NO5Si
Molecular Weight	479.73 g/mol
Exact Mass	479.31
IUPAC Name	(2R,4S,5S)-4-(2,3-dimethylbutan-2-ylsilyloxy)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-2-propylhexanoic acid
SMILES	CCC[C@H](C[C@H](O[SiH2]C(C)(C)C(C)C)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)O
InChI	InChI=1S/C26H45NO5Si/c1-9-13-20(23(28)29)17-22(32-33-26(7,8)18(2)3)21(16-19-14-11-10-12-15-19)27-24(30)31-25(4,5)6/h10-12,14-15,18,20-22H,9,13,16-17,33H2,1-8H3,(H,27,30)(H,28,29)/t20-,21+,22+/m1/s1
InChIKey	WBVTUQXCKDAGKO-FSSWDIPSSA-N
XLogP	5.34
TPSA	84.86 Å²
H-Bond Donors	2
H-Bond Acceptors	4
Rotatable Bonds	13
Heavy Atoms	33
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.73
LogP ≤ 5	5.34
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-(2,3-dimethylbutan-2-ylsilyloxy)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-2-propylhexanoic acid?

The IUPAC name of (2R,4S,5S)-4-(2,3-dimethylbutan-2-ylsilyloxy)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-2-propylhexanoic acid (CID 173252816) is (2R,4S,5S)-4-(2,3-dimethylbutan-2-ylsilyloxy)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-2-propylhexanoic acid.

What is the SMILES notation for (2R,4S,5S)-4-(2,3-dimethylbutan-2-ylsilyloxy)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-2-propylhexanoic acid?

The canonical SMILES for (2R,4S,5S)-4-(2,3-dimethylbutan-2-ylsilyloxy)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-2-propylhexanoic acid is CCC[C@H](C[C@H](O[SiH2]C(C)(C)C(C)C)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)O.

What is the InChIKey of (2R,4S,5S)-4-(2,3-dimethylbutan-2-ylsilyloxy)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-2-propylhexanoic acid?

The InChIKey is WBVTUQXCKDAGKO-FSSWDIPSSA-N. The full InChI is InChI=1S/C26H45NO5Si/c1-9-13-20(23(28)29)17-22(32-33-26(7,8)18(2)3)21(16-19-14-11-10-12-15-19)27-24(30)31-25(4,5)6/h10-12,14-15,18,20-22H,9,13,16-17,33H2,1-8H3,(H,27,30)(H,28,29)/t20-,21+,22+/m1/s1.

What are the key properties of (2R,4S,5S)-4-(2,3-dimethylbutan-2-ylsilyloxy)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-2-propylhexanoic acid?

(2R,4S,5S)-4-(2,3-dimethylbutan-2-ylsilyloxy)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-2-propylhexanoic acid has a molecular weight of 479.73 g/mol, XLogP of 5.34, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4S,5S)-4-(2,3-dimethylbutan-2-ylsilyloxy)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-2-propylhexanoic acid is sourced from PubChem (CID 173252816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).