(2S)-2-[[benzyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]carbamoyl]amino]-4-methylpentanoic acid

C24H37N3O5 — CID 156883840

IUPAC(2S)-2-[[benzyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]carbamoyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)N(Cc1ccccc1)C1CCN(C(=O)OC(C)(C)C)CC1)C(=O)O
InChIInChI=1S/C24H37N3O5/c1-17(2)15-20(21(28)29)25-22(30)27(16-18-9-7-6-8-10-18)19-11-13-26(14-12-19)23(31)32-24(3,4)5/h6-10,17,19-20H,11-16H2,1-5H3,(H,25,30)(H,28,29)/t20-/m0/s1
InChIKeyCIPFUEKWTISHOP-FQEVSTJZSA-N
MW447.58 g/mol
LogP4.10
Rot. Bonds7

About (2S)-2-[[benzyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]carbamoyl]amino]-4-methylpentanoic acid

(2S)-2-[[benzyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]carbamoyl]amino]-4-methylpentanoic acid (PubChem CID 156883840) has the molecular formula C24H37N3O5 and a molecular weight of 447.58 g/mol. Its IUPAC name is (2S)-2-[[benzyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]carbamoyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[benzyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]carbamoyl]amino]-4-methylpentanoic acid
PubChem CID156883840
Molecular FormulaC24H37N3O5
Molecular Weight447.58 g/mol
Exact Mass447.27
IUPAC Name(2S)-2-[[benzyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]carbamoyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)N(Cc1ccccc1)C1CCN(C(=O)OC(C)(C)C)CC1)C(=O)O
InChIInChI=1S/C24H37N3O5/c1-17(2)15-20(21(28)29)25-22(30)27(16-18-9-7-6-8-10-18)19-11-13-26(14-12-19)23(31)32-24(3,4)5/h6-10,17,19-20H,11-16H2,1-5H3,(H,25,30)(H,28,29)/t20-/m0/s1
InChIKeyCIPFUEKWTISHOP-FQEVSTJZSA-N
XLogP4.10
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.58
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[[benzyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]carbamoyl]amino]-4-methylpentanoic acid with MolForge

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Related Compounds

(2S)-2-[[(2S)-2-[[benzyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]carbamoyl]amino]-4-methylpentanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
CID 156883951
tert-butyl 4-(N-benzylanilino)piperidine-1-carboxylate
CID 118798320
(2R)-4-methyl-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-4-carbonyl]amino]pentanoic acid
CID 7679862
(2S)-4-methyl-2-[[1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]piperidine-4-carbonyl]amino]pentanoic acid
CID 92508655
2-[chloro-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-3-phenylpropanoic acid
CID 174543785
tert-butyl (3R)-3-[benzyl-[(1S)-1-phenylethyl]amino]pyrrolidine-1-carboxylate
CID 16724784
tert-butyl 4-[benzyl-(2-cyclohexylethanethioyl)amino]piperidine-1-carboxylate
CID 87570963
(2R)-2-[[benzyl(methyl)carbamoyl]amino]-4-methylpentanoic acid
CID 78976178
2-(benzylamino)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid
CID 134231640
(2S)-2-[[(3S,4S)-4-[[(1S)-1-carboxy-3-methylbutyl]carbamoyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carbonyl]amino]-4-methylpentanoic acid
CID 153393635
tert-butyl 4-[(1-amino-1-oxo-3-phenylpropan-2-yl)carbamoyl]piperidine-1-carboxylate
CID 48735739
tert-butyl 4-[[benzyl(ethyl)sulfamoyl]-methylamino]piperidine-1-carboxylate
CID 100648914

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[benzyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]carbamoyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[benzyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]carbamoyl]amino]-4-methylpentanoic acid (CID 156883840) is (2S)-2-[[benzyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]carbamoyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[benzyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]carbamoyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[benzyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]carbamoyl]amino]-4-methylpentanoic acid is CC(C)C[C@H](NC(=O)N(Cc1ccccc1)C1CCN(C(=O)OC(C)(C)C)CC1)C(=O)O.
What is the InChIKey of (2S)-2-[[benzyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]carbamoyl]amino]-4-methylpentanoic acid?
The InChIKey is CIPFUEKWTISHOP-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H37N3O5/c1-17(2)15-20(21(28)29)25-22(30)27(16-18-9-7-6-8-10-18)19-11-13-26(14-12-19)23(31)32-24(3,4)5/h6-10,17,19-20H,11-16H2,1-5H3,(H,25,30)(H,28,29)/t20-/m0/s1.
What are the key properties of (2S)-2-[[benzyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]carbamoyl]amino]-4-methylpentanoic acid?
(2S)-2-[[benzyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]carbamoyl]amino]-4-methylpentanoic acid has a molecular weight of 447.58 g/mol, XLogP of 4.10, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[benzyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]carbamoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 156883840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).