(2S)-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-4-carbonyl]amino]butanedioic acid

C21H28N2O7 — CID 7665210

IUPAC(2S)-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-4-carbonyl]amino]butanedioic acid
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)N[C@@H](CC(=O)O)C(=O)O)(c2ccccc2)CC1
InChIInChI=1S/C21H28N2O7/c1-20(2,3)30-19(29)23-11-9-21(10-12-23,14-7-5-4-6-8-14)18(28)22-15(17(26)27)13-16(24)25/h4-8,15H,9-13H2,1-3H3,(H,22,28)(H,24,25)(H,26,27)/t15-/m0/s1
InChIKeyQYTAKFXYUCTVEQ-HNNXBMFYSA-N
MW420.46 g/mol
LogP2.00
Rot. Bonds6

About (2S)-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-4-carbonyl]amino]butanedioic acid

(2S)-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-4-carbonyl]amino]butanedioic acid (PubChem CID 7665210) has the molecular formula C21H28N2O7 and a molecular weight of 420.46 g/mol. Its IUPAC name is (2S)-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-4-carbonyl]amino]butanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-4-carbonyl]amino]butanedioic acid
PubChem CID7665210
Molecular FormulaC21H28N2O7
Molecular Weight420.46 g/mol
Exact Mass420.19
IUPAC Name(2S)-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-4-carbonyl]amino]butanedioic acid
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)N[C@@H](CC(=O)O)C(=O)O)(c2ccccc2)CC1
InChIInChI=1S/C21H28N2O7/c1-20(2,3)30-19(29)23-11-9-21(10-12-23,14-7-5-4-6-8-14)18(28)22-15(17(26)27)13-16(24)25/h4-8,15H,9-13H2,1-3H3,(H,22,28)(H,24,25)(H,26,27)/t15-/m0/s1
InChIKeyQYTAKFXYUCTVEQ-HNNXBMFYSA-N
XLogP2.00
TPSA133.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.46
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-4-carbonyl]amino]butanedioic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-4-carbonyl]amino]butanedioic acid
CID 4891661
(2R)-4-methyl-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-4-carbonyl]amino]pentanoic acid
CID 7679862
2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-4-carbonyl]amino]-4-methylsulfanylbutanoic acid
CID 4888742
(2R,3R)-3-hydroxy-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-4-carbonyl]amino]butanoic acid
CID 7647391
3-methyl-2-[[3-methyl-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-4-carbonyl]amino]butanoyl]amino]butanoic acid
CID 4838971
3-methyl-2-[[4-methyl-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-4-carbonyl]amino]pentanoyl]amino]pentanoic acid
CID 4968106
2-[[3-methyl-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-4-carbonyl]amino]butanoyl]amino]-4-methylsulfanylbutanoic acid
CID 4837726
tert-butyl 4-phenyl-4-(pyrrolidine-1-carbonyl)piperidine-1-carboxylate
CID 22741767
tert-butyl 4-phenyl-4-(piperidine-1-carbonyl)piperidine-1-carboxylate
CID 67422951
tert-butyl 4-(dimethylcarbamoyl)-4-phenylpiperidine-1-carboxylate
CID 158985906
tert-butyl 4-(morpholine-4-carbonyl)-4-phenylpiperidine-1-carboxylate
CID 67341747
(2S)-1-[(2S,3R)-3-methyl-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-4-carbonyl]amino]pentanoyl]pyrrolidine-2-carboxylic acid
CID 40825828

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-4-carbonyl]amino]butanedioic acid?
The IUPAC name of (2S)-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-4-carbonyl]amino]butanedioic acid (CID 7665210) is (2S)-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-4-carbonyl]amino]butanedioic acid.
What is the SMILES notation for (2S)-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-4-carbonyl]amino]butanedioic acid?
The canonical SMILES for (2S)-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-4-carbonyl]amino]butanedioic acid is CC(C)(C)OC(=O)N1CCC(C(=O)N[C@@H](CC(=O)O)C(=O)O)(c2ccccc2)CC1.
What is the InChIKey of (2S)-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-4-carbonyl]amino]butanedioic acid?
The InChIKey is QYTAKFXYUCTVEQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H28N2O7/c1-20(2,3)30-19(29)23-11-9-21(10-12-23,14-7-5-4-6-8-14)18(28)22-15(17(26)27)13-16(24)25/h4-8,15H,9-13H2,1-3H3,(H,22,28)(H,24,25)(H,26,27)/t15-/m0/s1.
What are the key properties of (2S)-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-4-carbonyl]amino]butanedioic acid?
(2S)-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-4-carbonyl]amino]butanedioic acid has a molecular weight of 420.46 g/mol, XLogP of 2.00, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-4-carbonyl]amino]butanedioic acid is sourced from PubChem (CID 7665210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).