(2S)-3-[[1-(4-aminobutanoyl)piperidine-4-carbonyl]amino]-2-methylpropanoic acid

C14H25N3O4 — CID 59099510

IUPAC(2S)-3-[[1-(4-aminobutanoyl)piperidine-4-carbonyl]amino]-2-methylpropanoic acid
SMILESC[C@@H](CNC(=O)C1CCN(C(=O)CCCN)CC1)C(=O)O
InChIInChI=1S/C14H25N3O4/c1-10(14(20)21)9-16-13(19)11-4-7-17(8-5-11)12(18)3-2-6-15/h10-11H,2-9,15H2,1H3,(H,16,19)(H,20,21)/t10-/m0/s1
InChIKeyLCRIZQBRRUPJAK-JTQLQIEISA-N
MW299.37 g/mol
LogP-0.20
Rot. Bonds7

About (2S)-3-[[1-(4-aminobutanoyl)piperidine-4-carbonyl]amino]-2-methylpropanoic acid

(2S)-3-[[1-(4-aminobutanoyl)piperidine-4-carbonyl]amino]-2-methylpropanoic acid (PubChem CID 59099510) has the molecular formula C14H25N3O4 and a molecular weight of 299.37 g/mol. Its IUPAC name is (2S)-3-[[1-(4-aminobutanoyl)piperidine-4-carbonyl]amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name(2S)-3-[[1-(4-aminobutanoyl)piperidine-4-carbonyl]amino]-2-methylpropanoic acid
PubChem CID59099510
Molecular FormulaC14H25N3O4
Molecular Weight299.37 g/mol
Exact Mass299.18
IUPAC Name(2S)-3-[[1-(4-aminobutanoyl)piperidine-4-carbonyl]amino]-2-methylpropanoic acid
SMILESC[C@@H](CNC(=O)C1CCN(C(=O)CCCN)CC1)C(=O)O
InChIInChI=1S/C14H25N3O4/c1-10(14(20)21)9-16-13(19)11-4-7-17(8-5-11)12(18)3-2-6-15/h10-11H,2-9,15H2,1H3,(H,16,19)(H,20,21)/t10-/m0/s1
InChIKeyLCRIZQBRRUPJAK-JTQLQIEISA-N
XLogP-0.20
TPSA112.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 5-0.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[[1-(4-aminobutanoyl)piperidine-4-carbonyl]amino]-2-methylpropanoic acid?
The IUPAC name of (2S)-3-[[1-(4-aminobutanoyl)piperidine-4-carbonyl]amino]-2-methylpropanoic acid (CID 59099510) is (2S)-3-[[1-(4-aminobutanoyl)piperidine-4-carbonyl]amino]-2-methylpropanoic acid.
What is the SMILES notation for (2S)-3-[[1-(4-aminobutanoyl)piperidine-4-carbonyl]amino]-2-methylpropanoic acid?
The canonical SMILES for (2S)-3-[[1-(4-aminobutanoyl)piperidine-4-carbonyl]amino]-2-methylpropanoic acid is C[C@@H](CNC(=O)C1CCN(C(=O)CCCN)CC1)C(=O)O.
What is the InChIKey of (2S)-3-[[1-(4-aminobutanoyl)piperidine-4-carbonyl]amino]-2-methylpropanoic acid?
The InChIKey is LCRIZQBRRUPJAK-JTQLQIEISA-N. The full InChI is InChI=1S/C14H25N3O4/c1-10(14(20)21)9-16-13(19)11-4-7-17(8-5-11)12(18)3-2-6-15/h10-11H,2-9,15H2,1H3,(H,16,19)(H,20,21)/t10-/m0/s1.
What are the key properties of (2S)-3-[[1-(4-aminobutanoyl)piperidine-4-carbonyl]amino]-2-methylpropanoic acid?
(2S)-3-[[1-(4-aminobutanoyl)piperidine-4-carbonyl]amino]-2-methylpropanoic acid has a molecular weight of 299.37 g/mol, XLogP of -0.20, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[[1-(4-aminobutanoyl)piperidine-4-carbonyl]amino]-2-methylpropanoic acid is sourced from PubChem (CID 59099510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).