2-[(pyridin-3-ylcarbamoylamino)methyl]pentanoic acid

C12H17N3O3 — CID 65218136

IUPAC2-[(pyridin-3-ylcarbamoylamino)methyl]pentanoic acid
SMILESCCCC(CNC(=O)Nc1cccnc1)C(=O)O
InChIInChI=1S/C12H17N3O3/c1-2-4-9(11(16)17)7-14-12(18)15-10-5-3-6-13-8-10/h3,5-6,8-9H,2,4,7H2,1H3,(H,16,17)(H2,14,15,18)
InChIKeyBVMMGPYNTDSEQX-UHFFFAOYSA-N
MW251.29 g/mol
LogP1.70
Rot. Bonds6

About 2-[(pyridin-3-ylcarbamoylamino)methyl]pentanoic acid

2-[(pyridin-3-ylcarbamoylamino)methyl]pentanoic acid (PubChem CID 65218136) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is 2-[(pyridin-3-ylcarbamoylamino)methyl]pentanoic acid.

Molecular Properties

Compound Name2-[(pyridin-3-ylcarbamoylamino)methyl]pentanoic acid
PubChem CID65218136
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Name2-[(pyridin-3-ylcarbamoylamino)methyl]pentanoic acid
SMILESCCCC(CNC(=O)Nc1cccnc1)C(=O)O
InChIInChI=1S/C12H17N3O3/c1-2-4-9(11(16)17)7-14-12(18)15-10-5-3-6-13-8-10/h3,5-6,8-9H,2,4,7H2,1H3,(H,16,17)(H2,14,15,18)
InChIKeyBVMMGPYNTDSEQX-UHFFFAOYSA-N
XLogP1.70
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[(3-methylphenyl)carbamoylamino]methyl]pentanoic acid
CID 65217917
2-cyano-3-(pyridin-3-ylcarbamoylamino)propanoic acid
CID 67946283
2-[(pyridin-3-ylmethylcarbamoylamino)methyl]butanoic acid
CID 65218846
2-[[(2-methylsulfanylphenyl)carbamoylamino]methyl]pentanoic acid
CID 107642350
2-[[(2-iodophenyl)carbamoylamino]methyl]pentanoic acid
CID 65219830
2-[[(3-bromo-4-methylphenyl)carbamoylamino]methyl]pentanoic acid
CID 65226761
3-(pyridin-3-ylcarbamoylamino)propanoic acid
CID 61187643
1-(2,2-dimethylpropyl)-3-pyridin-3-ylurea
CID 15665739
1-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-3-pyridin-3-ylurea
CID 18101908
2-[[(3-acetamidophenyl)carbamoylamino]methyl]butanoic acid
CID 65219158
1-(2-hydroxy-2-pyridin-3-ylethyl)-3-phenylurea
CID 23996231
1-(2-phenyl-2-pyrrolidin-1-ylethyl)-3-pyridin-3-ylurea
CID 18101910

Frequently Asked Questions

What is the IUPAC name of 2-[(pyridin-3-ylcarbamoylamino)methyl]pentanoic acid?
The IUPAC name of 2-[(pyridin-3-ylcarbamoylamino)methyl]pentanoic acid (CID 65218136) is 2-[(pyridin-3-ylcarbamoylamino)methyl]pentanoic acid.
What is the SMILES notation for 2-[(pyridin-3-ylcarbamoylamino)methyl]pentanoic acid?
The canonical SMILES for 2-[(pyridin-3-ylcarbamoylamino)methyl]pentanoic acid is CCCC(CNC(=O)Nc1cccnc1)C(=O)O.
What is the InChIKey of 2-[(pyridin-3-ylcarbamoylamino)methyl]pentanoic acid?
The InChIKey is BVMMGPYNTDSEQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-2-4-9(11(16)17)7-14-12(18)15-10-5-3-6-13-8-10/h3,5-6,8-9H,2,4,7H2,1H3,(H,16,17)(H2,14,15,18).
What are the key properties of 2-[(pyridin-3-ylcarbamoylamino)methyl]pentanoic acid?
2-[(pyridin-3-ylcarbamoylamino)methyl]pentanoic acid has a molecular weight of 251.29 g/mol, XLogP of 1.70, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(pyridin-3-ylcarbamoylamino)methyl]pentanoic acid is sourced from PubChem (CID 65218136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).