(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-propan-2-ylsulfonylpiperidin-3-yl)propanoic acid

C16H30N2O6S — CID 68533815

IUPAC(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-propan-2-ylsulfonylpiperidin-3-yl)propanoic acid
SMILESCC(C)S(=O)(=O)N1CCCC(C[C@H](NC(=O)OC(C)(C)C)C(=O)O)C1
InChIInChI=1S/C16H30N2O6S/c1-11(2)25(22,23)18-8-6-7-12(10-18)9-13(14(19)20)17-15(21)24-16(3,4)5/h11-13H,6-10H2,1-5H3,(H,17,21)(H,19,20)/t12?,13-/m0/s1
InChIKeyCSOMTIPCQUHVBC-ABLWVSNPSA-N
MW378.49 g/mol
LogP1.80
Rot. Bonds6

About (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-propan-2-ylsulfonylpiperidin-3-yl)propanoic acid

(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-propan-2-ylsulfonylpiperidin-3-yl)propanoic acid (PubChem CID 68533815) has the molecular formula C16H30N2O6S and a molecular weight of 378.49 g/mol. Its IUPAC name is (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-propan-2-ylsulfonylpiperidin-3-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-propan-2-ylsulfonylpiperidin-3-yl)propanoic acid
PubChem CID68533815
Molecular FormulaC16H30N2O6S
Molecular Weight378.49 g/mol
Exact Mass378.18
IUPAC Name(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-propan-2-ylsulfonylpiperidin-3-yl)propanoic acid
SMILESCC(C)S(=O)(=O)N1CCCC(C[C@H](NC(=O)OC(C)(C)C)C(=O)O)C1
InChIInChI=1S/C16H30N2O6S/c1-11(2)25(22,23)18-8-6-7-12(10-18)9-13(14(19)20)17-15(21)24-16(3,4)5/h11-13H,6-10H2,1-5H3,(H,17,21)(H,19,20)/t12?,13-/m0/s1
InChIKeyCSOMTIPCQUHVBC-ABLWVSNPSA-N
XLogP1.80
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.49
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-propan-2-ylsulfonylpiperidin-3-yl)propanoic acid with MolForge

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Related Compounds

2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-methylpyrrolidin-3-yl)propanoic acid
CID 84713340
(2R)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 2755927
3-(1-methylpiperidin-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;1-(2-piperidin-1-ylethyl)piperidine;3-piperidin-1-ylpropanoic acid
CID 157079875
tert-butyl N-[1-(1-methylpiperidin-3-yl)propan-2-yl]carbamate
CID 83983009
(2S)-5-cyclopentyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 171702983
N-cyclohexylcyclohexanamine;3-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 53398052
3-(1-ethoxycarbonylpiperidin-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 20825377
(2S)-2-[cyclopentyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;(2S)-3-cyclopentyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 161176078
(2S)-3-(4-methoxycyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 177043303
methyl 3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 4264602
tert-butyl N-[1-(1-propylpiperidin-3-yl)propan-2-yl]carbamate
CID 83982889
tert-butyl (2S)-3-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 101268797

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-propan-2-ylsulfonylpiperidin-3-yl)propanoic acid?
The IUPAC name of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-propan-2-ylsulfonylpiperidin-3-yl)propanoic acid (CID 68533815) is (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-propan-2-ylsulfonylpiperidin-3-yl)propanoic acid.
What is the SMILES notation for (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-propan-2-ylsulfonylpiperidin-3-yl)propanoic acid?
The canonical SMILES for (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-propan-2-ylsulfonylpiperidin-3-yl)propanoic acid is CC(C)S(=O)(=O)N1CCCC(C[C@H](NC(=O)OC(C)(C)C)C(=O)O)C1.
What is the InChIKey of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-propan-2-ylsulfonylpiperidin-3-yl)propanoic acid?
The InChIKey is CSOMTIPCQUHVBC-ABLWVSNPSA-N. The full InChI is InChI=1S/C16H30N2O6S/c1-11(2)25(22,23)18-8-6-7-12(10-18)9-13(14(19)20)17-15(21)24-16(3,4)5/h11-13H,6-10H2,1-5H3,(H,17,21)(H,19,20)/t12?,13-/m0/s1.
What are the key properties of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-propan-2-ylsulfonylpiperidin-3-yl)propanoic acid?
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-propan-2-ylsulfonylpiperidin-3-yl)propanoic acid has a molecular weight of 378.49 g/mol, XLogP of 1.80, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-propan-2-ylsulfonylpiperidin-3-yl)propanoic acid is sourced from PubChem (CID 68533815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).