(2S,3S)-2-[[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]amino]-3-methylpentanoic acid

C20H30N2O3 — CID 122099788

IUPAC(2S,3S)-2-[[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]amino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NCC(=O)N1CCC(Cc2ccccc2)CC1)C(=O)O
InChIInChI=1S/C20H30N2O3/c1-3-15(2)19(20(24)25)21-14-18(23)22-11-9-17(10-12-22)13-16-7-5-4-6-8-16/h4-8,15,17,19,21H,3,9-14H2,1-2H3,(H,24,25)/t15-,19-/m0/s1
InChIKeyAVXSGAJRPPADLM-KXBFYZLASA-N
MW346.47 g/mol
LogP2.56
Rot. Bonds8

About (2S,3S)-2-[[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]amino]-3-methylpentanoic acid

(2S,3S)-2-[[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]amino]-3-methylpentanoic acid (PubChem CID 122099788) has the molecular formula C20H30N2O3 and a molecular weight of 346.47 g/mol. Its IUPAC name is (2S,3S)-2-[[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-[[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]amino]-3-methylpentanoic acid
PubChem CID122099788
Molecular FormulaC20H30N2O3
Molecular Weight346.47 g/mol
Exact Mass346.23
IUPAC Name(2S,3S)-2-[[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]amino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NCC(=O)N1CCC(Cc2ccccc2)CC1)C(=O)O
InChIInChI=1S/C20H30N2O3/c1-3-15(2)19(20(24)25)21-14-18(23)22-11-9-17(10-12-22)13-16-7-5-4-6-8-16/h4-8,15,17,19,21H,3,9-14H2,1-2H3,(H,24,25)/t15-,19-/m0/s1
InChIKeyAVXSGAJRPPADLM-KXBFYZLASA-N
XLogP2.56
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S,3S)-2-[[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]amino]-3-methylpentanoic acid with MolForge

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Related Compounds

ethyl (2S)-2-[[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]amino]-3-methylbutanoate
CID 97260919
N-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]ethanesulfonamide
CID 112995482
3-amino-N-[1-(4-benzylpiperidin-1-yl)-3-methyl-1-oxopentan-2-yl]-2-methylbutanamide
CID 120500592
3-(4-benzylpiperidin-1-yl)-3-oxo-N-propan-2-ylpropanamide
CID 108940852
N-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]propane-1-sulfonamide
CID 112995483
1-(4-benzylpiperidin-1-yl)-3-(4-methylpiperidin-1-yl)propane-1,3-dione
CID 108942755
1-(4-benzylpiperidin-1-yl)-3-pyrrolidin-1-ylpropane-1,3-dione
CID 108942003
N-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-2-(methylamino)acetamide;hydrochloride
CID 119778235
1-(4-benzylpiperidin-1-yl)-2-[2-[2-[2-(4-benzylpiperidin-1-yl)-2-oxoethoxy]ethoxy]ethoxy]ethanone
CID 21053636
1-(4-benzylpiperidin-1-yl)-2-[(3-methylphenyl)methylamino]ethanone
CID 108996770
1-(4-benzylpiperidin-1-yl)-2-(cyclohexylamino)ethanone
CID 108993605
2-amino-N-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]acetamide
CID 60848653

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]amino]-3-methylpentanoic acid?
The IUPAC name of (2S,3S)-2-[[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]amino]-3-methylpentanoic acid (CID 122099788) is (2S,3S)-2-[[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]amino]-3-methylpentanoic acid.
What is the SMILES notation for (2S,3S)-2-[[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]amino]-3-methylpentanoic acid?
The canonical SMILES for (2S,3S)-2-[[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]amino]-3-methylpentanoic acid is CC[C@H](C)[C@H](NCC(=O)N1CCC(Cc2ccccc2)CC1)C(=O)O.
What is the InChIKey of (2S,3S)-2-[[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]amino]-3-methylpentanoic acid?
The InChIKey is AVXSGAJRPPADLM-KXBFYZLASA-N. The full InChI is InChI=1S/C20H30N2O3/c1-3-15(2)19(20(24)25)21-14-18(23)22-11-9-17(10-12-22)13-16-7-5-4-6-8-16/h4-8,15,17,19,21H,3,9-14H2,1-2H3,(H,24,25)/t15-,19-/m0/s1.
What are the key properties of (2S,3S)-2-[[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]amino]-3-methylpentanoic acid?
(2S,3S)-2-[[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]amino]-3-methylpentanoic acid has a molecular weight of 346.47 g/mol, XLogP of 2.56, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 122099788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).