(3R)-4-[(3R)-3-amino-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(6-methyl-2-pyridinyl)methyl]-4-oxobutanoic acid

C23H28ClN3O3 — CID 146584583

IUPAC(3R)-4-[(3R)-3-amino-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(6-methyl-2-pyridinyl)methyl]-4-oxobutanoic acid
SMILESCc1cccc(C[C@H](CC(=O)O)C(=O)N2CCC[C@@](N)(Cc3ccc(Cl)cc3)C2)n1
InChIInChI=1S/C23H28ClN3O3/c1-16-4-2-5-20(26-16)12-18(13-21(28)29)22(30)27-11-3-10-23(25,15-27)14-17-6-8-19(24)9-7-17/h2,4-9,18H,3,10-15,25H2,1H3,(H,28,29)/t18-,23-/m1/s1
InChIKeyZYURFXOVZFLKSF-WZONZLPQSA-N
MW429.95 g/mol
LogP3.24
Rot. Bonds7

About (3R)-4-[(3R)-3-amino-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(6-methyl-2-pyridinyl)methyl]-4-oxobutanoic acid

(3R)-4-[(3R)-3-amino-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(6-methyl-2-pyridinyl)methyl]-4-oxobutanoic acid (PubChem CID 146584583) has the molecular formula C23H28ClN3O3 and a molecular weight of 429.95 g/mol. Its IUPAC name is (3R)-4-[(3R)-3-amino-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(6-methyl-2-pyridinyl)methyl]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3R)-4-[(3R)-3-amino-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(6-methyl-2-pyridinyl)methyl]-4-oxobutanoic acid
PubChem CID146584583
Molecular FormulaC23H28ClN3O3
Molecular Weight429.95 g/mol
Exact Mass429.18
IUPAC Name(3R)-4-[(3R)-3-amino-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(6-methyl-2-pyridinyl)methyl]-4-oxobutanoic acid
SMILESCc1cccc(C[C@H](CC(=O)O)C(=O)N2CCC[C@@](N)(Cc3ccc(Cl)cc3)C2)n1
InChIInChI=1S/C23H28ClN3O3/c1-16-4-2-5-20(26-16)12-18(13-21(28)29)22(30)27-11-3-10-23(25,15-27)14-17-6-8-19(24)9-7-17/h2,4-9,18H,3,10-15,25H2,1H3,(H,28,29)/t18-,23-/m1/s1
InChIKeyZYURFXOVZFLKSF-WZONZLPQSA-N
XLogP3.24
TPSA96.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.95
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3R)-4-[(3R)-3-amino-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(6-methyl-2-pyridinyl)methyl]-4-oxobutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

4-[(3R)-3-amino-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-benzyl-4-oxobutanoic acid
CID 146583918
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)-4-[(3R)-3-amino-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-4-oxo-3-(pyridin-3-ylmethyl)butanoic acid
CID 146584322
methyl (3R)-4-[(3R)-3-amino-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-4-oxo-3-(pyridin-2-ylmethyl)butanoate
CID 156902921
tert-butyl 4-[3-[(2-amino-3-methoxypropanoyl)-methylamino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(6-methyl-2-pyridinyl)methyl]-4-oxobutanoate
CID 175157695
tert-butyl (3S)-3-amino-3-[(4-chlorophenyl)methyl]piperidine-1-carboxylate
CID 146631053
4-[3-[(2-amino-3-methoxypropanoyl)amino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-benzyl-4-oxobutanoic acid
CID 146584193
(3R)-4-[(3R)-3-[[(2S)-2-amino-3-methoxypropanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-benzyl-4-oxobutanoic acid
CID 146584189
tert-butyl 4-[(3R)-3-amino-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(1S)-2,3-dihydro-1H-inden-1-yl]-4-oxobutanoate
CID 146584431
(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-[(2-amino-4-fluorobutanoyl)amino]-3-methoxypropanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-benzyl-4-oxobutanoic acid
CID 146583917
(3R)-3-[(3R)-3-amino-3-[(4-chlorophenyl)methyl]piperidin-1-yl]oxy-4-(1-oxidopyridin-1-ium-2-yl)butanoic acid
CID 156777867

Frequently Asked Questions

What is the IUPAC name of (3R)-4-[(3R)-3-amino-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(6-methyl-2-pyridinyl)methyl]-4-oxobutanoic acid?
The IUPAC name of (3R)-4-[(3R)-3-amino-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(6-methyl-2-pyridinyl)methyl]-4-oxobutanoic acid (CID 146584583) is (3R)-4-[(3R)-3-amino-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(6-methyl-2-pyridinyl)methyl]-4-oxobutanoic acid.
What is the SMILES notation for (3R)-4-[(3R)-3-amino-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(6-methyl-2-pyridinyl)methyl]-4-oxobutanoic acid?
The canonical SMILES for (3R)-4-[(3R)-3-amino-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(6-methyl-2-pyridinyl)methyl]-4-oxobutanoic acid is Cc1cccc(C[C@H](CC(=O)O)C(=O)N2CCC[C@@](N)(Cc3ccc(Cl)cc3)C2)n1.
What is the InChIKey of (3R)-4-[(3R)-3-amino-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(6-methyl-2-pyridinyl)methyl]-4-oxobutanoic acid?
The InChIKey is ZYURFXOVZFLKSF-WZONZLPQSA-N. The full InChI is InChI=1S/C23H28ClN3O3/c1-16-4-2-5-20(26-16)12-18(13-21(28)29)22(30)27-11-3-10-23(25,15-27)14-17-6-8-19(24)9-7-17/h2,4-9,18H,3,10-15,25H2,1H3,(H,28,29)/t18-,23-/m1/s1.
What are the key properties of (3R)-4-[(3R)-3-amino-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(6-methyl-2-pyridinyl)methyl]-4-oxobutanoic acid?
(3R)-4-[(3R)-3-amino-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(6-methyl-2-pyridinyl)methyl]-4-oxobutanoic acid has a molecular weight of 429.95 g/mol, XLogP of 3.24, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-[(3R)-3-amino-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(6-methyl-2-pyridinyl)methyl]-4-oxobutanoic acid is sourced from PubChem (CID 146584583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).