(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-phenylmethoxycarbonylpiperidin-4-yl)propanoic acid

C21H30N2O6 — CID 25417523

IUPAC(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-phenylmethoxycarbonylpiperidin-4-yl)propanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CC(=O)O)C1CCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C21H30N2O6/c1-21(2,3)29-19(26)22-17(13-18(24)25)16-9-11-23(12-10-16)20(27)28-14-15-7-5-4-6-8-15/h4-8,16-17H,9-14H2,1-3H3,(H,22,26)(H,24,25)/t17-/m0/s1
InChIKeyUBHLDUJTRRPSSS-KRWDZBQOSA-N
MW406.48 g/mol
LogP3.40
Rot. Bonds6

About (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-phenylmethoxycarbonylpiperidin-4-yl)propanoic acid

(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-phenylmethoxycarbonylpiperidin-4-yl)propanoic acid (PubChem CID 25417523) has the molecular formula C21H30N2O6 and a molecular weight of 406.48 g/mol. Its IUPAC name is (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-phenylmethoxycarbonylpiperidin-4-yl)propanoic acid.

Molecular Properties

Compound Name(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-phenylmethoxycarbonylpiperidin-4-yl)propanoic acid
PubChem CID25417523
Molecular FormulaC21H30N2O6
Molecular Weight406.48 g/mol
Exact Mass406.21
IUPAC Name(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-phenylmethoxycarbonylpiperidin-4-yl)propanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CC(=O)O)C1CCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C21H30N2O6/c1-21(2,3)29-19(26)22-17(13-18(24)25)16-9-11-23(12-10-16)20(27)28-14-15-7-5-4-6-8-15/h4-8,16-17H,9-14H2,1-3H3,(H,22,26)(H,24,25)/t17-/m0/s1
InChIKeyUBHLDUJTRRPSSS-KRWDZBQOSA-N
XLogP3.40
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl 4-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2,4,5-trifluorophenyl)ethyl]piperidine-1-carboxylate
CID 59009390
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-phenylmethoxycarbonylpiperidin-4-yl)propanoic acid
CID 45073913
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-phenylmethoxycarbonylpiperidin-4-yl)oxypropanoic acid
CID 175150609
benzyl (4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]azepane-1-carboxylate
CID 142005504
tert-butyl 4-[(1R)-1-(phenylmethoxycarbonylamino)ethyl]piperidine-1-carboxylate
CID 154652435
benzyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate
CID 14555478
tert-butyl 4-[2-methoxy-2-oxo-1-(phenylmethoxycarbonylamino)ethyl]piperidine-1-carboxylate
CID 73084885
benzyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfanylpiperidine-1-carboxylate
CID 129189016
benzyl 4-[[(1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]piperidine-1-carboxylate
CID 146034151
benzyl 4-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carbonyl]piperazine-1-carboxylate
CID 165176941
benzyl 4-[2-hydroxy-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propyl]piperidine-1-carboxylate
CID 177321170
benzyl 3-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]pyrrolidine-1-carboxylate
CID 118431252

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-phenylmethoxycarbonylpiperidin-4-yl)propanoic acid?
The IUPAC name of (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-phenylmethoxycarbonylpiperidin-4-yl)propanoic acid (CID 25417523) is (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-phenylmethoxycarbonylpiperidin-4-yl)propanoic acid.
What is the SMILES notation for (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-phenylmethoxycarbonylpiperidin-4-yl)propanoic acid?
The canonical SMILES for (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-phenylmethoxycarbonylpiperidin-4-yl)propanoic acid is CC(C)(C)OC(=O)N[C@@H](CC(=O)O)C1CCN(C(=O)OCc2ccccc2)CC1.
What is the InChIKey of (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-phenylmethoxycarbonylpiperidin-4-yl)propanoic acid?
The InChIKey is UBHLDUJTRRPSSS-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H30N2O6/c1-21(2,3)29-19(26)22-17(13-18(24)25)16-9-11-23(12-10-16)20(27)28-14-15-7-5-4-6-8-15/h4-8,16-17H,9-14H2,1-3H3,(H,22,26)(H,24,25)/t17-/m0/s1.
What are the key properties of (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-phenylmethoxycarbonylpiperidin-4-yl)propanoic acid?
(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-phenylmethoxycarbonylpiperidin-4-yl)propanoic acid has a molecular weight of 406.48 g/mol, XLogP of 3.40, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-phenylmethoxycarbonylpiperidin-4-yl)propanoic acid is sourced from PubChem (CID 25417523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).