2-methyl-5-(pyridin-4-ylmethylcarbamoylamino)pentanoic acid

C13H19N3O3 — CID 104686194

IUPAC2-methyl-5-(pyridin-4-ylmethylcarbamoylamino)pentanoic acid
SMILESCC(CCCNC(=O)NCc1ccncc1)C(=O)O
InChIInChI=1S/C13H19N3O3/c1-10(12(17)18)3-2-6-15-13(19)16-9-11-4-7-14-8-5-11/h4-5,7-8,10H,2-3,6,9H2,1H3,(H,17,18)(H2,15,16,19)
InChIKeySRXDMXSGBFBOOX-UHFFFAOYSA-N
MW265.31 g/mol
LogP1.38
Rot. Bonds7

About 2-methyl-5-(pyridin-4-ylmethylcarbamoylamino)pentanoic acid

2-methyl-5-(pyridin-4-ylmethylcarbamoylamino)pentanoic acid (PubChem CID 104686194) has the molecular formula C13H19N3O3 and a molecular weight of 265.31 g/mol. Its IUPAC name is 2-methyl-5-(pyridin-4-ylmethylcarbamoylamino)pentanoic acid.

Molecular Properties

Compound Name2-methyl-5-(pyridin-4-ylmethylcarbamoylamino)pentanoic acid
PubChem CID104686194
Molecular FormulaC13H19N3O3
Molecular Weight265.31 g/mol
Exact Mass265.14
IUPAC Name2-methyl-5-(pyridin-4-ylmethylcarbamoylamino)pentanoic acid
SMILESCC(CCCNC(=O)NCc1ccncc1)C(=O)O
InChIInChI=1S/C13H19N3O3/c1-10(12(17)18)3-2-6-15-13(19)16-9-11-4-7-14-8-5-11/h4-5,7-8,10H,2-3,6,9H2,1H3,(H,17,18)(H2,15,16,19)
InChIKeySRXDMXSGBFBOOX-UHFFFAOYSA-N
XLogP1.38
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 51.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-[(4-ethylphenyl)methylcarbamoylamino]-2-methylpentanoic acid
CID 106900476
5-[[ethyl(pyridin-4-ylmethyl)carbamoyl]amino]-2-methylpentanoic acid
CID 104686367
5-[(3-methoxyphenyl)methylcarbamoylamino]-2-methylpentanoic acid
CID 104686299
2-methyl-6-(2-pyridin-4-ylethylamino)heptanoic acid
CID 65289085
5-[(3-ethylthiophen-2-yl)methylcarbamoylamino]-2-methylpentanoic acid
CID 104686823
2-methyl-5-(phenylcarbamoylamino)pentanoic acid
CID 113440698
(2S,3S)-3-methyl-2-(pyridin-4-ylmethylcarbamoylamino)pentanoic acid
CID 61194205
2-methyl-5-(1,3-thiazol-2-ylcarbamoylamino)pentanoic acid
CID 104686066
(2S)-6-(benzylcarbamoylamino)-2-(propan-2-ylcarbamoylamino)hexanoic acid;2-methylpropane
CID 159392850
2-hydroxy-2-methyl-3-(pyridin-4-ylmethylcarbamoylamino)propanoic acid
CID 66172431
2-(pyridin-4-ylmethylamino)hexanoic acid
CID 103236246
2-methyl-5-(propan-2-ylcarbamoylamino)pentanoic acid
CID 104682853

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-(pyridin-4-ylmethylcarbamoylamino)pentanoic acid?
The IUPAC name of 2-methyl-5-(pyridin-4-ylmethylcarbamoylamino)pentanoic acid (CID 104686194) is 2-methyl-5-(pyridin-4-ylmethylcarbamoylamino)pentanoic acid.
What is the SMILES notation for 2-methyl-5-(pyridin-4-ylmethylcarbamoylamino)pentanoic acid?
The canonical SMILES for 2-methyl-5-(pyridin-4-ylmethylcarbamoylamino)pentanoic acid is CC(CCCNC(=O)NCc1ccncc1)C(=O)O.
What is the InChIKey of 2-methyl-5-(pyridin-4-ylmethylcarbamoylamino)pentanoic acid?
The InChIKey is SRXDMXSGBFBOOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3/c1-10(12(17)18)3-2-6-15-13(19)16-9-11-4-7-14-8-5-11/h4-5,7-8,10H,2-3,6,9H2,1H3,(H,17,18)(H2,15,16,19).
What are the key properties of 2-methyl-5-(pyridin-4-ylmethylcarbamoylamino)pentanoic acid?
2-methyl-5-(pyridin-4-ylmethylcarbamoylamino)pentanoic acid has a molecular weight of 265.31 g/mol, XLogP of 1.38, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-(pyridin-4-ylmethylcarbamoylamino)pentanoic acid is sourced from PubChem (CID 104686194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).