(2S)-2-[[(2S)-1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carbonyl]piperidine-2-carbonyl]amino]propanoic acid

C20H33N3O6 — CID 146320833

IUPAC(2S)-2-[[(2S)-1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carbonyl]piperidine-2-carbonyl]amino]propanoic acid
SMILESC[C@H](NC(=O)[C@@H]1CCCCN1C(=O)[C@@H]1CCCCN1C(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C20H33N3O6/c1-13(18(26)27)21-16(24)14-9-5-7-11-22(14)17(25)15-10-6-8-12-23(15)19(28)29-20(2,3)4/h13-15H,5-12H2,1-4H3,(H,21,24)(H,26,27)/t13-,14-,15-/m0/s1
InChIKeyASSSRLNXPUBOSD-KKUMJFAQSA-N
MW411.50 g/mol
LogP1.75
Rot. Bonds4

About (2S)-2-[[(2S)-1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carbonyl]piperidine-2-carbonyl]amino]propanoic acid

(2S)-2-[[(2S)-1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carbonyl]piperidine-2-carbonyl]amino]propanoic acid (PubChem CID 146320833) has the molecular formula C20H33N3O6 and a molecular weight of 411.50 g/mol. Its IUPAC name is (2S)-2-[[(2S)-1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carbonyl]piperidine-2-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carbonyl]piperidine-2-carbonyl]amino]propanoic acid
PubChem CID146320833
Molecular FormulaC20H33N3O6
Molecular Weight411.50 g/mol
Exact Mass411.24
IUPAC Name(2S)-2-[[(2S)-1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carbonyl]piperidine-2-carbonyl]amino]propanoic acid
SMILESC[C@H](NC(=O)[C@@H]1CCCCN1C(=O)[C@@H]1CCCCN1C(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C20H33N3O6/c1-13(18(26)27)21-16(24)14-9-5-7-11-22(14)17(25)15-10-6-8-12-23(15)19(28)29-20(2,3)4/h13-15H,5-12H2,1-4H3,(H,21,24)(H,26,27)/t13-,14-,15-/m0/s1
InChIKeyASSSRLNXPUBOSD-KKUMJFAQSA-N
XLogP1.75
TPSA116.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carbonyl]piperidine-2-carbonyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[(2S)-1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carbonyl]piperidine-2-carbonyl]amino]propanoic acid (CID 146320833) is (2S)-2-[[(2S)-1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carbonyl]piperidine-2-carbonyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carbonyl]piperidine-2-carbonyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carbonyl]piperidine-2-carbonyl]amino]propanoic acid is C[C@H](NC(=O)[C@@H]1CCCCN1C(=O)[C@@H]1CCCCN1C(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carbonyl]piperidine-2-carbonyl]amino]propanoic acid?
The InChIKey is ASSSRLNXPUBOSD-KKUMJFAQSA-N. The full InChI is InChI=1S/C20H33N3O6/c1-13(18(26)27)21-16(24)14-9-5-7-11-22(14)17(25)15-10-6-8-12-23(15)19(28)29-20(2,3)4/h13-15H,5-12H2,1-4H3,(H,21,24)(H,26,27)/t13-,14-,15-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carbonyl]piperidine-2-carbonyl]amino]propanoic acid?
(2S)-2-[[(2S)-1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carbonyl]piperidine-2-carbonyl]amino]propanoic acid has a molecular weight of 411.50 g/mol, XLogP of 1.75, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carbonyl]piperidine-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 146320833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).