2-[[(2S)-butan-2-yl]-[(3R)-1-carbamoylpiperidine-3-carbonyl]amino]acetic acid

C13H23N3O4 — CID 129365613

IUPAC2-[[(2S)-butan-2-yl]-[(3R)-1-carbamoylpiperidine-3-carbonyl]amino]acetic acid
SMILESCC[C@H](C)N(CC(=O)O)C(=O)[C@@H]1CCCN(C(N)=O)C1
InChIInChI=1S/C13H23N3O4/c1-3-9(2)16(8-11(17)18)12(19)10-5-4-6-15(7-10)13(14)20/h9-10H,3-8H2,1-2H3,(H2,14,20)(H,17,18)/t9-,10+/m0/s1
InChIKeyXXUYGAHQGWMKOC-VHSXEESVSA-N
MW285.34 g/mol
LogP0.49
Rot. Bonds5

About 2-[[(2S)-butan-2-yl]-[(3R)-1-carbamoylpiperidine-3-carbonyl]amino]acetic acid

2-[[(2S)-butan-2-yl]-[(3R)-1-carbamoylpiperidine-3-carbonyl]amino]acetic acid (PubChem CID 129365613) has the molecular formula C13H23N3O4 and a molecular weight of 285.34 g/mol. Its IUPAC name is 2-[[(2S)-butan-2-yl]-[(3R)-1-carbamoylpiperidine-3-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(2S)-butan-2-yl]-[(3R)-1-carbamoylpiperidine-3-carbonyl]amino]acetic acid
PubChem CID129365613
Molecular FormulaC13H23N3O4
Molecular Weight285.34 g/mol
Exact Mass285.17
IUPAC Name2-[[(2S)-butan-2-yl]-[(3R)-1-carbamoylpiperidine-3-carbonyl]amino]acetic acid
SMILESCC[C@H](C)N(CC(=O)O)C(=O)[C@@H]1CCCN(C(N)=O)C1
InChIInChI=1S/C13H23N3O4/c1-3-9(2)16(8-11(17)18)12(19)10-5-4-6-15(7-10)13(14)20/h9-10H,3-8H2,1-2H3,(H2,14,20)(H,17,18)/t9-,10+/m0/s1
InChIKeyXXUYGAHQGWMKOC-VHSXEESVSA-N
XLogP0.49
TPSA103.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-butan-2-yl]-[(3R)-1-carbamoylpiperidine-3-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[(2S)-butan-2-yl]-[(3R)-1-carbamoylpiperidine-3-carbonyl]amino]acetic acid (CID 129365613) is 2-[[(2S)-butan-2-yl]-[(3R)-1-carbamoylpiperidine-3-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[(2S)-butan-2-yl]-[(3R)-1-carbamoylpiperidine-3-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[(2S)-butan-2-yl]-[(3R)-1-carbamoylpiperidine-3-carbonyl]amino]acetic acid is CC[C@H](C)N(CC(=O)O)C(=O)[C@@H]1CCCN(C(N)=O)C1.
What is the InChIKey of 2-[[(2S)-butan-2-yl]-[(3R)-1-carbamoylpiperidine-3-carbonyl]amino]acetic acid?
The InChIKey is XXUYGAHQGWMKOC-VHSXEESVSA-N. The full InChI is InChI=1S/C13H23N3O4/c1-3-9(2)16(8-11(17)18)12(19)10-5-4-6-15(7-10)13(14)20/h9-10H,3-8H2,1-2H3,(H2,14,20)(H,17,18)/t9-,10+/m0/s1.
What are the key properties of 2-[[(2S)-butan-2-yl]-[(3R)-1-carbamoylpiperidine-3-carbonyl]amino]acetic acid?
2-[[(2S)-butan-2-yl]-[(3R)-1-carbamoylpiperidine-3-carbonyl]amino]acetic acid has a molecular weight of 285.34 g/mol, XLogP of 0.49, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-butan-2-yl]-[(3R)-1-carbamoylpiperidine-3-carbonyl]amino]acetic acid is sourced from PubChem (CID 129365613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).