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

C22H32N2O5S — CID 4888742

IUPAC2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-4-carbonyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)C1(c2ccccc2)CCN(C(=O)OC(C)(C)C)CC1)C(=O)O
InChIInChI=1S/C22H32N2O5S/c1-21(2,3)29-20(28)24-13-11-22(12-14-24,16-8-6-5-7-9-16)19(27)23-17(18(25)26)10-15-30-4/h5-9,17H,10-15H2,1-4H3,(H,23,27)(H,25,26)
InChIKeyNABAVBVKPDPDKE-UHFFFAOYSA-N
MW436.57 g/mol
LogP3.28
Rot. Bonds7

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

2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-4-carbonyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 4888742) has the molecular formula C22H32N2O5S and a molecular weight of 436.57 g/mol. Its IUPAC name is 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-4-carbonyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-4-carbonyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID4888742
Molecular FormulaC22H32N2O5S
Molecular Weight436.57 g/mol
Exact Mass436.20
IUPAC Name2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-4-carbonyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)C1(c2ccccc2)CCN(C(=O)OC(C)(C)C)CC1)C(=O)O
InChIInChI=1S/C22H32N2O5S/c1-21(2,3)29-20(28)24-13-11-22(12-14-24,16-8-6-5-7-9-16)19(27)23-17(18(25)26)10-15-30-4/h5-9,17H,10-15H2,1-4H3,(H,23,27)(H,25,26)
InChIKeyNABAVBVKPDPDKE-UHFFFAOYSA-N
XLogP3.28
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.57
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Launch Full Analysis

Related Compounds

2-[[3-methyl-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-4-carbonyl]amino]butanoyl]amino]-4-methylsulfanylbutanoic acid
CID 4837726
2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-4-carbonyl]amino]butanedioic acid
CID 4891661
(2S)-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-4-carbonyl]amino]butanedioic acid
CID 7665210
(2R)-4-methyl-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-4-carbonyl]amino]pentanoic acid
CID 7679862
(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
(2S)-2-[[1-(4-chlorophenyl)cyclopropanecarbonyl]amino]-4-methylsulfanylbutanoic acid
CID 61152848
(2R)-2-[[1-(4-bromophenyl)cyclopropanecarbonyl]amino]-4-methylsulfanylbutanoic acid
CID 104906047
tert-butyl 4-phenyl-4-(pyrrolidine-1-carbonyl)piperidine-1-carboxylate
CID 22741767
tert-butyl 4-(morpholine-4-carbonyl)-4-phenylpiperidine-1-carboxylate
CID 67341747
tert-butyl 4-phenyl-4-(piperidine-1-carbonyl)piperidine-1-carboxylate
CID 67422951

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-4-carbonyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-4-carbonyl]amino]-4-methylsulfanylbutanoic acid (CID 4888742) is 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-4-carbonyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-4-carbonyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-4-carbonyl]amino]-4-methylsulfanylbutanoic acid is CSCCC(NC(=O)C1(c2ccccc2)CCN(C(=O)OC(C)(C)C)CC1)C(=O)O.
What is the InChIKey of 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-4-carbonyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is NABAVBVKPDPDKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O5S/c1-21(2,3)29-20(28)24-13-11-22(12-14-24,16-8-6-5-7-9-16)19(27)23-17(18(25)26)10-15-30-4/h5-9,17H,10-15H2,1-4H3,(H,23,27)(H,25,26).
What are the key properties of 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-4-carbonyl]amino]-4-methylsulfanylbutanoic acid?
2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-4-carbonyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 436.57 g/mol, XLogP of 3.28, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-4-carbonyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 4888742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).