(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(3-phenylpiperidin-1-yl)pentanoic acid

C21H30N2O5 — CID 166748879

IUPAC(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(3-phenylpiperidin-1-yl)pentanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CCC(=O)N1CCCC(c2ccccc2)C1)C(=O)O
InChIInChI=1S/C21H30N2O5/c1-21(2,3)28-20(27)22-17(19(25)26)11-12-18(24)23-13-7-10-16(14-23)15-8-5-4-6-9-15/h4-6,8-9,16-17H,7,10-14H2,1-3H3,(H,22,27)(H,25,26)/t16?,17-/m0/s1
InChIKeyCUYPPALGLHDIEQ-DJNXLDHESA-N
MW390.48 g/mol
LogP3.15
Rot. Bonds6

About (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(3-phenylpiperidin-1-yl)pentanoic acid

(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(3-phenylpiperidin-1-yl)pentanoic acid (PubChem CID 166748879) has the molecular formula C21H30N2O5 and a molecular weight of 390.48 g/mol. Its IUPAC name is (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(3-phenylpiperidin-1-yl)pentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(3-phenylpiperidin-1-yl)pentanoic acid
PubChem CID166748879
Molecular FormulaC21H30N2O5
Molecular Weight390.48 g/mol
Exact Mass390.22
IUPAC Name(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(3-phenylpiperidin-1-yl)pentanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CCC(=O)N1CCCC(c2ccccc2)C1)C(=O)O
InChIInChI=1S/C21H30N2O5/c1-21(2,3)28-20(27)22-17(19(25)26)11-12-18(24)23-13-7-10-16(14-23)15-8-5-4-6-9-15/h4-6,8-9,16-17H,7,10-14H2,1-3H3,(H,22,27)(H,25,26)/t16?,17-/m0/s1
InChIKeyCUYPPALGLHDIEQ-DJNXLDHESA-N
XLogP3.15
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(3-phenylpiperidin-1-yl)pentanoic acid with MolForge

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Related Compounds

CID 156858277
CID 156858277
tert-butyl 3-phenylpiperidine-1-carboxylate
CID 57440165
tert-butyl N-[3-oxo-3-(3-pyridin-4-ylpiperidin-1-yl)propyl]carbamate
CID 122158230
2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(4-oxopiperidin-1-yl)pentanoic acid
CID 22494711
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-piperidin-1-ylpentanoate
CID 86717224
tert-butyl N-[[4-(3-phenylpiperidine-1-carbonyl)cyclohexyl]methyl]carbamate
CID 164832714
(2S)-5-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
CID 166748507
(2R)-5-(7-azabicyclo[2.2.1]heptan-7-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
CID 165163536
(2S)-3-(4-cyclobutylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 155588216
3-methyl-1-(3-phenylpiperidin-1-yl)butan-1-one
CID 141126685
4-methyl-1-(3-phenylpyrrolidin-1-yl)pentan-1-one
CID 60605253
tert-butyl N-[5-oxo-1-(4-phenylphenyl)-5-pyrrolidin-1-ylpentan-2-yl]carbamate
CID 126641830

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(3-phenylpiperidin-1-yl)pentanoic acid?
The IUPAC name of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(3-phenylpiperidin-1-yl)pentanoic acid (CID 166748879) is (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(3-phenylpiperidin-1-yl)pentanoic acid.
What is the SMILES notation for (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(3-phenylpiperidin-1-yl)pentanoic acid?
The canonical SMILES for (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(3-phenylpiperidin-1-yl)pentanoic acid is CC(C)(C)OC(=O)N[C@@H](CCC(=O)N1CCCC(c2ccccc2)C1)C(=O)O.
What is the InChIKey of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(3-phenylpiperidin-1-yl)pentanoic acid?
The InChIKey is CUYPPALGLHDIEQ-DJNXLDHESA-N. The full InChI is InChI=1S/C21H30N2O5/c1-21(2,3)28-20(27)22-17(19(25)26)11-12-18(24)23-13-7-10-16(14-23)15-8-5-4-6-9-15/h4-6,8-9,16-17H,7,10-14H2,1-3H3,(H,22,27)(H,25,26)/t16?,17-/m0/s1.
What are the key properties of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(3-phenylpiperidin-1-yl)pentanoic acid?
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(3-phenylpiperidin-1-yl)pentanoic acid has a molecular weight of 390.48 g/mol, XLogP of 3.15, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(3-phenylpiperidin-1-yl)pentanoic acid is sourced from PubChem (CID 166748879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).