(2S)-2-[benzoyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-3-phenylpropanoic acid

C26H32N2O5 — CID 11316930

IUPAC(2S)-2-[benzoyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-3-phenylpropanoic acid
SMILESCC(C)(C)OC(=O)N1CCC(N(C(=O)c2ccccc2)[C@@H](Cc2ccccc2)C(=O)O)CC1
InChIInChI=1S/C26H32N2O5/c1-26(2,3)33-25(32)27-16-14-21(15-17-27)28(23(29)20-12-8-5-9-13-20)22(24(30)31)18-19-10-6-4-7-11-19/h4-13,21-22H,14-18H2,1-3H3,(H,30,31)/t22-/m0/s1
InChIKeyYLCPBYRFIAQGPU-QFIPXVFZSA-N
MW452.55 g/mol
LogP4.22
Rot. Bonds6

About (2S)-2-[benzoyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-3-phenylpropanoic acid

(2S)-2-[benzoyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-3-phenylpropanoic acid (PubChem CID 11316930) has the molecular formula C26H32N2O5 and a molecular weight of 452.55 g/mol. Its IUPAC name is (2S)-2-[benzoyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[benzoyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-3-phenylpropanoic acid
PubChem CID11316930
Molecular FormulaC26H32N2O5
Molecular Weight452.55 g/mol
Exact Mass452.23
IUPAC Name(2S)-2-[benzoyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-3-phenylpropanoic acid
SMILESCC(C)(C)OC(=O)N1CCC(N(C(=O)c2ccccc2)[C@@H](Cc2ccccc2)C(=O)O)CC1
InChIInChI=1S/C26H32N2O5/c1-26(2,3)33-25(32)27-16-14-21(15-17-27)28(23(29)20-12-8-5-9-13-20)22(24(30)31)18-19-10-6-4-7-11-19/h4-13,21-22H,14-18H2,1-3H3,(H,30,31)/t22-/m0/s1
InChIKeyYLCPBYRFIAQGPU-QFIPXVFZSA-N
XLogP4.22
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.55
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[benzoyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-3-phenylpropanoic acid with MolForge

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Related Compounds

2-[chloro-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-3-phenylpropanoic acid
CID 174543785
tert-butyl 4-(2-phenylethyl)piperidine-1-carboxylate
CID 58041388
tert-butyl 4-(N-benzylanilino)piperidine-1-carboxylate
CID 118798320
tert-butyl 4-[(1-amino-1-oxo-3-phenylpropan-2-yl)carbamoyl]piperidine-1-carboxylate
CID 48735739
tert-butyl 4-(2-benzoyloxyethyl)piperidine-1-carboxylate
CID 129162455
tert-butyl 4-phenacylpiperidine-1-carboxylate
CID 137373276
tert-butyl 4-aminopiperidine-1-carboxylate;2-phenylethanol
CID 142239984
2-(benzylamino)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid
CID 134231640
tert-butyl 4-[[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]methyl]piperidine-1-carboxylate
CID 23625015
tert-butyl 4-[benzoyloxymethyl-[2-(4-chlorophenyl)ethyl]amino]piperidine-1-carboxylate
CID 174868522
tert-butyl 4-(2-amino-3-phenylpropanoyl)piperazine-1-carboxylate
CID 22284452
tert-butyl 4-(2-benzylphenyl)piperidine-1-carboxylate
CID 21193104

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[benzoyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[benzoyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-3-phenylpropanoic acid (CID 11316930) is (2S)-2-[benzoyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[benzoyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[benzoyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-3-phenylpropanoic acid is CC(C)(C)OC(=O)N1CCC(N(C(=O)c2ccccc2)[C@@H](Cc2ccccc2)C(=O)O)CC1.
What is the InChIKey of (2S)-2-[benzoyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-3-phenylpropanoic acid?
The InChIKey is YLCPBYRFIAQGPU-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H32N2O5/c1-26(2,3)33-25(32)27-16-14-21(15-17-27)28(23(29)20-12-8-5-9-13-20)22(24(30)31)18-19-10-6-4-7-11-19/h4-13,21-22H,14-18H2,1-3H3,(H,30,31)/t22-/m0/s1.
What are the key properties of (2S)-2-[benzoyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-3-phenylpropanoic acid?
(2S)-2-[benzoyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-3-phenylpropanoic acid has a molecular weight of 452.55 g/mol, XLogP of 4.22, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[benzoyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 11316930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).