(2S)-3-methyl-2-[(2-piperidin-1-ylacetyl)amino]butanoic acid

C12H22N2O3 — CID 39259498

IUPAC(2S)-3-methyl-2-[(2-piperidin-1-ylacetyl)amino]butanoic acid
SMILESCC(C)[C@H](NC(=O)CN1CCCCC1)C(=O)O
InChIInChI=1S/C12H22N2O3/c1-9(2)11(12(16)17)13-10(15)8-14-6-4-3-5-7-14/h9,11H,3-8H2,1-2H3,(H,13,15)(H,16,17)/t11-/m0/s1
InChIKeyOTDMQMGPBCFRDH-NSHDSACASA-N
MW242.32 g/mol
LogP0.70
Rot. Bonds5

About (2S)-3-methyl-2-[(2-piperidin-1-ylacetyl)amino]butanoic acid

(2S)-3-methyl-2-[(2-piperidin-1-ylacetyl)amino]butanoic acid (PubChem CID 39259498) has the molecular formula C12H22N2O3 and a molecular weight of 242.32 g/mol. Its IUPAC name is (2S)-3-methyl-2-[(2-piperidin-1-ylacetyl)amino]butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[(2-piperidin-1-ylacetyl)amino]butanoic acid
PubChem CID39259498
Molecular FormulaC12H22N2O3
Molecular Weight242.32 g/mol
Exact Mass242.16
IUPAC Name(2S)-3-methyl-2-[(2-piperidin-1-ylacetyl)amino]butanoic acid
SMILESCC(C)[C@H](NC(=O)CN1CCCCC1)C(=O)O
InChIInChI=1S/C12H22N2O3/c1-9(2)11(12(16)17)13-10(15)8-14-6-4-3-5-7-14/h9,11H,3-8H2,1-2H3,(H,13,15)(H,16,17)/t11-/m0/s1
InChIKeyOTDMQMGPBCFRDH-NSHDSACASA-N
XLogP0.70
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

Glycyl-L-leucine
CID 92843
Ala-Val
CID 96799
L-Leucyl-L-alanine
CID 81721
L-leucyl-L-leucine
CID 76807
L-Alanyl-L-leucine
CID 96801
Ala-Ile
CID 7408079
Leu-Gly
CID 97364
Val-Ala
CID 6992638
Glycylisoleucine
CID 259613
IV
CID 435949
L-Valyl-L-valine
CID 107475
L-Lysine-L-valine
CID 6992341

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[(2-piperidin-1-ylacetyl)amino]butanoic acid?
The IUPAC name of (2S)-3-methyl-2-[(2-piperidin-1-ylacetyl)amino]butanoic acid (CID 39259498) is (2S)-3-methyl-2-[(2-piperidin-1-ylacetyl)amino]butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[(2-piperidin-1-ylacetyl)amino]butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[(2-piperidin-1-ylacetyl)amino]butanoic acid is CC(C)[C@H](NC(=O)CN1CCCCC1)C(=O)O.
What is the InChIKey of (2S)-3-methyl-2-[(2-piperidin-1-ylacetyl)amino]butanoic acid?
The InChIKey is OTDMQMGPBCFRDH-NSHDSACASA-N. The full InChI is InChI=1S/C12H22N2O3/c1-9(2)11(12(16)17)13-10(15)8-14-6-4-3-5-7-14/h9,11H,3-8H2,1-2H3,(H,13,15)(H,16,17)/t11-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[(2-piperidin-1-ylacetyl)amino]butanoic acid?
(2S)-3-methyl-2-[(2-piperidin-1-ylacetyl)amino]butanoic acid has a molecular weight of 242.32 g/mol, XLogP of 0.70, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[(2-piperidin-1-ylacetyl)amino]butanoic acid is sourced from PubChem (CID 39259498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).