4-[3-[(2-amino-3-methoxypropanoyl)amino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-benzyl-4-oxobutanoic acid

C27H34ClN3O5 — CID 146584193

IUPAC4-[3-[(2-amino-3-methoxypropanoyl)amino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-benzyl-4-oxobutanoic acid
SMILESCOCC(N)C(=O)NC1(Cc2ccc(Cl)cc2)CCCN(C(=O)C(CC(=O)O)Cc2ccccc2)C1
InChIInChI=1S/C27H34ClN3O5/c1-36-17-23(29)25(34)30-27(16-20-8-10-22(28)11-9-20)12-5-13-31(18-27)26(35)21(15-24(32)33)14-19-6-3-2-4-7-19/h2-4,6-11,21,23H,5,12-18,29H2,1H3,(H,30,34)(H,32,33)
InChIKeyLOYPCGAMMKWOTP-UHFFFAOYSA-N
MW516.04 g/mol
LogP2.67
Rot. Bonds11

About 4-[3-[(2-amino-3-methoxypropanoyl)amino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-benzyl-4-oxobutanoic acid

4-[3-[(2-amino-3-methoxypropanoyl)amino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-benzyl-4-oxobutanoic acid (PubChem CID 146584193) has the molecular formula C27H34ClN3O5 and a molecular weight of 516.04 g/mol. Its IUPAC name is 4-[3-[(2-amino-3-methoxypropanoyl)amino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-benzyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[3-[(2-amino-3-methoxypropanoyl)amino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-benzyl-4-oxobutanoic acid
PubChem CID146584193
Molecular FormulaC27H34ClN3O5
Molecular Weight516.04 g/mol
Exact Mass515.22
IUPAC Name4-[3-[(2-amino-3-methoxypropanoyl)amino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-benzyl-4-oxobutanoic acid
SMILESCOCC(N)C(=O)NC1(Cc2ccc(Cl)cc2)CCCN(C(=O)C(CC(=O)O)Cc2ccccc2)C1
InChIInChI=1S/C27H34ClN3O5/c1-36-17-23(29)25(34)30-27(16-20-8-10-22(28)11-9-20)12-5-13-31(18-27)26(35)21(15-24(32)33)14-19-6-3-2-4-7-19/h2-4,6-11,21,23H,5,12-18,29H2,1H3,(H,30,34)(H,32,33)
InChIKeyLOYPCGAMMKWOTP-UHFFFAOYSA-N
XLogP2.67
TPSA121.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.04
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-4-[(3R)-3-[[(2S)-2-amino-3-methoxypropanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-benzyl-4-oxobutanoic acid
CID 146584189
4-[3-[[2-[(2-amino-4-fluorobutanoyl)amino]-3-methoxypropanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-benzyl-4-oxobutanoic acid
CID 146583917
cycloheptyl (3R)-4-[(3R)-3-[[(2S)-2-amino-3-methoxypropanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-benzyl-4-oxobutanoate
CID 146630322
4-[(3R)-3-[(2-amino-3-methoxypropanoyl)amino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(6-methyl-2-pyridinyl)methyl]-4-oxobutanoic acid
CID 146584389
(3R)-3-[(2-amino-3-methoxypropanoyl)amino]-3-[(4-chlorophenyl)methyl]piperidine-1-carboxylic acid
CID 146584115
(3R)-3-[[(2S)-2-amino-3-methoxypropanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidine-1-carboxylic acid
CID 146584112
[1-[[1-[[1-(2-benzyl-4-hydroxybutanoyl)-3-[(4-chlorophenyl)methyl]piperidin-3-yl]amino]-3-methoxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl] carbamate
CID 175154484
[1-[[1-[[(3R)-1-(2-benzyl-4-hydroxybutanoyl)-3-[(4-chlorophenyl)methyl]piperidin-3-yl]amino]-3-methoxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl] carbamate
CID 175154483
(3R)-4-[(3R)-3-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-benzyl-4-oxobutanoic acid
CID 146584082
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
4-[(3R)-3-amino-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-benzyl-4-oxobutanoic acid
CID 146583918
4-[3-[(4-chlorophenyl)methyl]-3-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methoxypropanoyl]amino]piperidin-1-yl]-3-[(1R)-2,3-dihydro-1H-inden-1-yl]-4-oxobutanoic acid
CID 146584346

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(2-amino-3-methoxypropanoyl)amino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-benzyl-4-oxobutanoic acid?
The IUPAC name of 4-[3-[(2-amino-3-methoxypropanoyl)amino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-benzyl-4-oxobutanoic acid (CID 146584193) is 4-[3-[(2-amino-3-methoxypropanoyl)amino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-benzyl-4-oxobutanoic acid.
What is the SMILES notation for 4-[3-[(2-amino-3-methoxypropanoyl)amino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-benzyl-4-oxobutanoic acid?
The canonical SMILES for 4-[3-[(2-amino-3-methoxypropanoyl)amino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-benzyl-4-oxobutanoic acid is COCC(N)C(=O)NC1(Cc2ccc(Cl)cc2)CCCN(C(=O)C(CC(=O)O)Cc2ccccc2)C1.
What is the InChIKey of 4-[3-[(2-amino-3-methoxypropanoyl)amino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-benzyl-4-oxobutanoic acid?
The InChIKey is LOYPCGAMMKWOTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34ClN3O5/c1-36-17-23(29)25(34)30-27(16-20-8-10-22(28)11-9-20)12-5-13-31(18-27)26(35)21(15-24(32)33)14-19-6-3-2-4-7-19/h2-4,6-11,21,23H,5,12-18,29H2,1H3,(H,30,34)(H,32,33).
What are the key properties of 4-[3-[(2-amino-3-methoxypropanoyl)amino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-benzyl-4-oxobutanoic acid?
4-[3-[(2-amino-3-methoxypropanoyl)amino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-benzyl-4-oxobutanoic acid has a molecular weight of 516.04 g/mol, XLogP of 2.67, 11 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-methoxypropanoyl)amino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-benzyl-4-oxobutanoic acid is sourced from PubChem (CID 146584193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).