(2S)-2-[2-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]ethyl]-1-phenylmethoxycarbonylpiperidine-2-carboxylic acid

C23H34N2O6 — CID 67916737

IUPAC(2S)-2-[2-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]ethyl]-1-phenylmethoxycarbonylpiperidine-2-carboxylic acid
SMILESCOC(=O)[C@H](CC(C)C)NCC[C@]1(C(=O)O)CCCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C23H34N2O6/c1-17(2)15-19(20(26)30-3)24-13-12-23(21(27)28)11-7-8-14-25(23)22(29)31-16-18-9-5-4-6-10-18/h4-6,9-10,17,19,24H,7-8,11-16H2,1-3H3,(H,27,28)/t19-,23-/m0/s1
InChIKeyOUWLSJLRFATXQG-CVDCTZTESA-N
MW434.53 g/mol
LogP3.20
Rot. Bonds10

About (2S)-2-[2-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]ethyl]-1-phenylmethoxycarbonylpiperidine-2-carboxylic acid

(2S)-2-[2-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]ethyl]-1-phenylmethoxycarbonylpiperidine-2-carboxylic acid (PubChem CID 67916737) has the molecular formula C23H34N2O6 and a molecular weight of 434.53 g/mol. Its IUPAC name is (2S)-2-[2-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]ethyl]-1-phenylmethoxycarbonylpiperidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-[2-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]ethyl]-1-phenylmethoxycarbonylpiperidine-2-carboxylic acid
PubChem CID67916737
Molecular FormulaC23H34N2O6
Molecular Weight434.53 g/mol
Exact Mass434.24
IUPAC Name(2S)-2-[2-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]ethyl]-1-phenylmethoxycarbonylpiperidine-2-carboxylic acid
SMILESCOC(=O)[C@H](CC(C)C)NCC[C@]1(C(=O)O)CCCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C23H34N2O6/c1-17(2)15-19(20(26)30-3)24-13-12-23(21(27)28)11-7-8-14-25(23)22(29)31-16-18-9-5-4-6-10-18/h4-6,9-10,17,19,24H,7-8,11-16H2,1-3H3,(H,27,28)/t19-,23-/m0/s1
InChIKeyOUWLSJLRFATXQG-CVDCTZTESA-N
XLogP3.20
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.53
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-[2-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]ethyl]pyrrolidine-1,2-dicarboxylic acid
CID 67916668
tert-butyl (2R)-2-(3-hydroxypropyl)-2-[[(2S)-4-methyl-1-oxo-1-phenylmethoxypentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 11005291
1-O-benzyl 2-O-methyl 2-methylpiperidine-1,2-dicarboxylate
CID 25194780
benzyl 2-acetyl-2-(sulfanylmethyl)pyrrolidine-1-carboxylate
CID 23316670
1-O-benzyl 2-O-methyl 2-prop-2-enylpyrrolidine-1,2-dicarboxylate
CID 10709551
benzyl 7-[(2S)-1-methoxy-1-oxopropan-2-yl]-6-oxo-1,7-diazaspiro[4.4]nonane-1-carboxylate
CID 54125624
1-O-benzyl 2-O-methyl (2S)-2-methylpyrrolidine-1,2-dicarboxylate
CID 86326307
benzyl 2-propan-2-yl-2,5-diazaspiro[3.4]octane-5-carboxylate
CID 126752953
benzyl (2S)-2-benzyl-2-[[(2R,3S)-2-hydroxy-4-oxopentan-3-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 158177775
(2R)-2-ethoxy-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 70104590
1-O-benzyl 2-O-methyl (2R)-2-[(E)-4-methoxy-4-oxobut-2-enyl]pyrrolidine-1,2-dicarboxylate
CID 134969660
2-O-benzyl 1-O-methyl 2-hydroxypiperidine-1,2-dicarboxylate
CID 139654801

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]ethyl]-1-phenylmethoxycarbonylpiperidine-2-carboxylic acid?
The IUPAC name of (2S)-2-[2-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]ethyl]-1-phenylmethoxycarbonylpiperidine-2-carboxylic acid (CID 67916737) is (2S)-2-[2-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]ethyl]-1-phenylmethoxycarbonylpiperidine-2-carboxylic acid.
What is the SMILES notation for (2S)-2-[2-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]ethyl]-1-phenylmethoxycarbonylpiperidine-2-carboxylic acid?
The canonical SMILES for (2S)-2-[2-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]ethyl]-1-phenylmethoxycarbonylpiperidine-2-carboxylic acid is COC(=O)[C@H](CC(C)C)NCC[C@]1(C(=O)O)CCCCN1C(=O)OCc1ccccc1.
What is the InChIKey of (2S)-2-[2-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]ethyl]-1-phenylmethoxycarbonylpiperidine-2-carboxylic acid?
The InChIKey is OUWLSJLRFATXQG-CVDCTZTESA-N. The full InChI is InChI=1S/C23H34N2O6/c1-17(2)15-19(20(26)30-3)24-13-12-23(21(27)28)11-7-8-14-25(23)22(29)31-16-18-9-5-4-6-10-18/h4-6,9-10,17,19,24H,7-8,11-16H2,1-3H3,(H,27,28)/t19-,23-/m0/s1.
What are the key properties of (2S)-2-[2-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]ethyl]-1-phenylmethoxycarbonylpiperidine-2-carboxylic acid?
(2S)-2-[2-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]ethyl]-1-phenylmethoxycarbonylpiperidine-2-carboxylic acid has a molecular weight of 434.53 g/mol, XLogP of 3.20, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]ethyl]-1-phenylmethoxycarbonylpiperidine-2-carboxylic acid is sourced from PubChem (CID 67916737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).