5-[[ethyl(pyridin-4-ylmethyl)carbamoyl]amino]-2-methylpentanoic acid

C15H23N3O3 — CID 104686367

IUPAC5-[[ethyl(pyridin-4-ylmethyl)carbamoyl]amino]-2-methylpentanoic acid
SMILESCCN(Cc1ccncc1)C(=O)NCCCC(C)C(=O)O
InChIInChI=1S/C15H23N3O3/c1-3-18(11-13-6-9-16-10-7-13)15(21)17-8-4-5-12(2)14(19)20/h6-7,9-10,12H,3-5,8,11H2,1-2H3,(H,17,21)(H,19,20)
InChIKeyHUPAZFKZGKUCFJ-UHFFFAOYSA-N
MW293.37 g/mol
LogP2.11
Rot. Bonds8

About 5-[[ethyl(pyridin-4-ylmethyl)carbamoyl]amino]-2-methylpentanoic acid

5-[[ethyl(pyridin-4-ylmethyl)carbamoyl]amino]-2-methylpentanoic acid (PubChem CID 104686367) has the molecular formula C15H23N3O3 and a molecular weight of 293.37 g/mol. Its IUPAC name is 5-[[ethyl(pyridin-4-ylmethyl)carbamoyl]amino]-2-methylpentanoic acid.

Molecular Properties

Compound Name5-[[ethyl(pyridin-4-ylmethyl)carbamoyl]amino]-2-methylpentanoic acid
PubChem CID104686367
Molecular FormulaC15H23N3O3
Molecular Weight293.37 g/mol
Exact Mass293.17
IUPAC Name5-[[ethyl(pyridin-4-ylmethyl)carbamoyl]amino]-2-methylpentanoic acid
SMILESCCN(Cc1ccncc1)C(=O)NCCCC(C)C(=O)O
InChIInChI=1S/C15H23N3O3/c1-3-18(11-13-6-9-16-10-7-13)15(21)17-8-4-5-12(2)14(19)20/h6-7,9-10,12H,3-5,8,11H2,1-2H3,(H,17,21)(H,19,20)
InChIKeyHUPAZFKZGKUCFJ-UHFFFAOYSA-N
XLogP2.11
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[[ethyl(pyridin-4-ylmethyl)carbamoyl]amino]acetic acid
CID 61449449
2-methyl-5-(pyridin-4-ylmethylcarbamoylamino)pentanoic acid
CID 104686194
(2R)-2-[[ethyl(pyridin-4-ylmethyl)carbamoyl]amino]-3-hydroxypropanoic acid
CID 80756242
2-[[2-[[ethyl(pyridin-4-ylmethyl)carbamoyl]amino]acetyl]amino]acetic acid
CID 61449719
5-[[ethyl-(2-methoxy-2-oxoethyl)carbamoyl]amino]-2-methylpentanoic acid
CID 104686477
2-methyl-6-(2-pyridin-4-ylethylamino)heptanoic acid
CID 65289085
5-[[(4-bromophenyl)methyl-methylcarbamoyl]amino]-2-methylpentanoic acid
CID 104686336
2-methyl-3-[propanoyl(pyridin-4-ylmethyl)amino]propanoic acid
CID 82323325
5-[[(2-ethoxy-2-oxoethyl)-ethylcarbamoyl]amino]-2-methylpentanoic acid
CID 104686480
2-[[ethyl(pyridin-4-ylmethyl)carbamoyl]-methylamino]propanoic acid
CID 62637760
6-[[benzyl(ethyl)carbamoyl]amino]hexanoic acid
CID 61185010
2-[1-[ethyl(pyridin-4-ylmethyl)carbamoyl]azetidin-3-yl]propanoic acid
CID 116683024

Frequently Asked Questions

What is the IUPAC name of 5-[[ethyl(pyridin-4-ylmethyl)carbamoyl]amino]-2-methylpentanoic acid?
The IUPAC name of 5-[[ethyl(pyridin-4-ylmethyl)carbamoyl]amino]-2-methylpentanoic acid (CID 104686367) is 5-[[ethyl(pyridin-4-ylmethyl)carbamoyl]amino]-2-methylpentanoic acid.
What is the SMILES notation for 5-[[ethyl(pyridin-4-ylmethyl)carbamoyl]amino]-2-methylpentanoic acid?
The canonical SMILES for 5-[[ethyl(pyridin-4-ylmethyl)carbamoyl]amino]-2-methylpentanoic acid is CCN(Cc1ccncc1)C(=O)NCCCC(C)C(=O)O.
What is the InChIKey of 5-[[ethyl(pyridin-4-ylmethyl)carbamoyl]amino]-2-methylpentanoic acid?
The InChIKey is HUPAZFKZGKUCFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O3/c1-3-18(11-13-6-9-16-10-7-13)15(21)17-8-4-5-12(2)14(19)20/h6-7,9-10,12H,3-5,8,11H2,1-2H3,(H,17,21)(H,19,20).
What are the key properties of 5-[[ethyl(pyridin-4-ylmethyl)carbamoyl]amino]-2-methylpentanoic acid?
5-[[ethyl(pyridin-4-ylmethyl)carbamoyl]amino]-2-methylpentanoic acid has a molecular weight of 293.37 g/mol, XLogP of 2.11, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[ethyl(pyridin-4-ylmethyl)carbamoyl]amino]-2-methylpentanoic acid is sourced from PubChem (CID 104686367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).