4-[3-[[2-amino-3-[tert-butyl(dimethyl)silyl]oxypropanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-benzyl-2-methyl-4-oxobutanoic acid

C33H48ClN3O5Si — CID 175154881

IUPAC4-[3-[[2-amino-3-[tert-butyl(dimethyl)silyl]oxypropanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-benzyl-2-methyl-4-oxobutanoic acid
SMILESCC(C(=O)O)C(Cc1ccccc1)C(=O)N1CCCC(Cc2ccc(Cl)cc2)(NC(=O)C(N)CO[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C33H48ClN3O5Si/c1-23(31(40)41)27(19-24-11-8-7-9-12-24)30(39)37-18-10-17-33(22-37,20-25-13-15-26(34)16-14-25)36-29(38)28(35)21-42-43(5,6)32(2,3)4/h7-9,11-16,23,27-28H,10,17-22,35H2,1-6H3,(H,36,38)(H,40,41)
InChIKeyOYXMANREUAKKCS-UHFFFAOYSA-N
MW630.30 g/mol
LogP5.29
Rot. Bonds12

About 4-[3-[[2-amino-3-[tert-butyl(dimethyl)silyl]oxypropanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-benzyl-2-methyl-4-oxobutanoic acid

4-[3-[[2-amino-3-[tert-butyl(dimethyl)silyl]oxypropanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-benzyl-2-methyl-4-oxobutanoic acid (PubChem CID 175154881) has the molecular formula C33H48ClN3O5Si and a molecular weight of 630.30 g/mol. Its IUPAC name is 4-[3-[[2-amino-3-[tert-butyl(dimethyl)silyl]oxypropanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-benzyl-2-methyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[3-[[2-amino-3-[tert-butyl(dimethyl)silyl]oxypropanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-benzyl-2-methyl-4-oxobutanoic acid
PubChem CID175154881
Molecular FormulaC33H48ClN3O5Si
Molecular Weight630.30 g/mol
Exact Mass629.31
IUPAC Name4-[3-[[2-amino-3-[tert-butyl(dimethyl)silyl]oxypropanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-benzyl-2-methyl-4-oxobutanoic acid
SMILESCC(C(=O)O)C(Cc1ccccc1)C(=O)N1CCCC(Cc2ccc(Cl)cc2)(NC(=O)C(N)CO[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C33H48ClN3O5Si/c1-23(31(40)41)27(19-24-11-8-7-9-12-24)30(39)37-18-10-17-33(22-37,20-25-13-15-26(34)16-14-25)36-29(38)28(35)21-42-43(5,6)32(2,3)4/h7-9,11-16,23,27-28H,10,17-22,35H2,1-6H3,(H,36,38)(H,40,41)
InChIKeyOYXMANREUAKKCS-UHFFFAOYSA-N
XLogP5.29
TPSA121.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.30
LogP ≤ 55.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[[2-amino-3-[tert-butyl(dimethyl)silyl]oxypropanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-benzyl-2-methyl-4-oxobutanoic acid?
The IUPAC name of 4-[3-[[2-amino-3-[tert-butyl(dimethyl)silyl]oxypropanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-benzyl-2-methyl-4-oxobutanoic acid (CID 175154881) is 4-[3-[[2-amino-3-[tert-butyl(dimethyl)silyl]oxypropanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-benzyl-2-methyl-4-oxobutanoic acid.
What is the SMILES notation for 4-[3-[[2-amino-3-[tert-butyl(dimethyl)silyl]oxypropanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-benzyl-2-methyl-4-oxobutanoic acid?
The canonical SMILES for 4-[3-[[2-amino-3-[tert-butyl(dimethyl)silyl]oxypropanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-benzyl-2-methyl-4-oxobutanoic acid is CC(C(=O)O)C(Cc1ccccc1)C(=O)N1CCCC(Cc2ccc(Cl)cc2)(NC(=O)C(N)CO[Si](C)(C)C(C)(C)C)C1.
What is the InChIKey of 4-[3-[[2-amino-3-[tert-butyl(dimethyl)silyl]oxypropanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-benzyl-2-methyl-4-oxobutanoic acid?
The InChIKey is OYXMANREUAKKCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H48ClN3O5Si/c1-23(31(40)41)27(19-24-11-8-7-9-12-24)30(39)37-18-10-17-33(22-37,20-25-13-15-26(34)16-14-25)36-29(38)28(35)21-42-43(5,6)32(2,3)4/h7-9,11-16,23,27-28H,10,17-22,35H2,1-6H3,(H,36,38)(H,40,41).
What are the key properties of 4-[3-[[2-amino-3-[tert-butyl(dimethyl)silyl]oxypropanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-benzyl-2-methyl-4-oxobutanoic acid?
4-[3-[[2-amino-3-[tert-butyl(dimethyl)silyl]oxypropanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-benzyl-2-methyl-4-oxobutanoic acid has a molecular weight of 630.30 g/mol, XLogP of 5.29, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[2-amino-3-[tert-butyl(dimethyl)silyl]oxypropanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-benzyl-2-methyl-4-oxobutanoic acid is sourced from PubChem (CID 175154881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).