4-[(3-methyl-4-pyridinyl)methylcarbamoyl-propan-2-ylamino]butanoic acid

C15H23N3O3 — CID 114701344

IUPAC4-[(3-methyl-4-pyridinyl)methylcarbamoyl-propan-2-ylamino]butanoic acid
SMILESCc1cnccc1CNC(=O)N(CCCC(=O)O)C(C)C
InChIInChI=1S/C15H23N3O3/c1-11(2)18(8-4-5-14(19)20)15(21)17-10-13-6-7-16-9-12(13)3/h6-7,9,11H,4-5,8,10H2,1-3H3,(H,17,21)(H,19,20)
InChIKeyNHVLNWXBYCHYDH-UHFFFAOYSA-N
MW293.37 g/mol
LogP2.17
Rot. Bonds7

About 4-[(3-methyl-4-pyridinyl)methylcarbamoyl-propan-2-ylamino]butanoic acid

4-[(3-methyl-4-pyridinyl)methylcarbamoyl-propan-2-ylamino]butanoic acid (PubChem CID 114701344) has the molecular formula C15H23N3O3 and a molecular weight of 293.37 g/mol. Its IUPAC name is 4-[(3-methyl-4-pyridinyl)methylcarbamoyl-propan-2-ylamino]butanoic acid.

Molecular Properties

Compound Name4-[(3-methyl-4-pyridinyl)methylcarbamoyl-propan-2-ylamino]butanoic acid
PubChem CID114701344
Molecular FormulaC15H23N3O3
Molecular Weight293.37 g/mol
Exact Mass293.17
IUPAC Name4-[(3-methyl-4-pyridinyl)methylcarbamoyl-propan-2-ylamino]butanoic acid
SMILESCc1cnccc1CNC(=O)N(CCCC(=O)O)C(C)C
InChIInChI=1S/C15H23N3O3/c1-11(2)18(8-4-5-14(19)20)15(21)17-10-13-6-7-16-9-12(13)3/h6-7,9,11H,4-5,8,10H2,1-3H3,(H,17,21)(H,19,20)
InChIKeyNHVLNWXBYCHYDH-UHFFFAOYSA-N
XLogP2.17
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(2-methylphenyl)methylcarbamoyl-propan-2-ylamino]butanoic acid
CID 61204814
4-[(1,5-dimethylpyrazol-4-yl)methylcarbamoyl-propan-2-ylamino]butanoic acid
CID 106037879
4-[(1,3-dimethylpyrazol-4-yl)methylcarbamoyl-propan-2-ylamino]butanoic acid
CID 115991292
5-[(3-methyl-4-pyridinyl)methylcarbamoylamino]pentanoic acid
CID 114701436
3-[propan-2-yl(pyridin-3-ylmethylcarbamoyl)amino]propanoic acid
CID 61199983
2-[2-methoxyethyl-[(3-methyl-4-pyridinyl)methylcarbamoyl]amino]acetic acid
CID 114701353
4-[propan-2-yl(pyridine-3-carbonyl)amino]butanoic acid
CID 54926932
4-[(5-ethylthiophen-2-yl)methylcarbamoyl-propan-2-ylamino]butanoic acid
CID 106005647
4-hydroxy-N-[(3-methyl-4-pyridinyl)methyl]pentanamide
CID 114701979
4-[(2,3-dimethylphenyl)carbamoyl-propan-2-ylamino]butanoic acid
CID 61200589
3-[(4-methylphenyl)methylcarbamoyl-propan-2-ylamino]propanoic acid
CID 61190416
2-methyl-3-[(3-methyl-4-pyridinyl)methylcarbamoylamino]propanoic acid
CID 114701374

Frequently Asked Questions

What is the IUPAC name of 4-[(3-methyl-4-pyridinyl)methylcarbamoyl-propan-2-ylamino]butanoic acid?
The IUPAC name of 4-[(3-methyl-4-pyridinyl)methylcarbamoyl-propan-2-ylamino]butanoic acid (CID 114701344) is 4-[(3-methyl-4-pyridinyl)methylcarbamoyl-propan-2-ylamino]butanoic acid.
What is the SMILES notation for 4-[(3-methyl-4-pyridinyl)methylcarbamoyl-propan-2-ylamino]butanoic acid?
The canonical SMILES for 4-[(3-methyl-4-pyridinyl)methylcarbamoyl-propan-2-ylamino]butanoic acid is Cc1cnccc1CNC(=O)N(CCCC(=O)O)C(C)C.
What is the InChIKey of 4-[(3-methyl-4-pyridinyl)methylcarbamoyl-propan-2-ylamino]butanoic acid?
The InChIKey is NHVLNWXBYCHYDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O3/c1-11(2)18(8-4-5-14(19)20)15(21)17-10-13-6-7-16-9-12(13)3/h6-7,9,11H,4-5,8,10H2,1-3H3,(H,17,21)(H,19,20).
What are the key properties of 4-[(3-methyl-4-pyridinyl)methylcarbamoyl-propan-2-ylamino]butanoic acid?
4-[(3-methyl-4-pyridinyl)methylcarbamoyl-propan-2-ylamino]butanoic acid has a molecular weight of 293.37 g/mol, XLogP of 2.17, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methyl-4-pyridinyl)methylcarbamoyl-propan-2-ylamino]butanoic acid is sourced from PubChem (CID 114701344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).