2-methyl-3-(1-pyridin-3-ylethylcarbamoylamino)propanoic acid

C12H17N3O3 — CID 62670638

IUPAC2-methyl-3-(1-pyridin-3-ylethylcarbamoylamino)propanoic acid
SMILESCC(CNC(=O)NC(C)c1cccnc1)C(=O)O
InChIInChI=1S/C12H17N3O3/c1-8(11(16)17)6-14-12(18)15-9(2)10-4-3-5-13-7-10/h3-5,7-9H,6H2,1-2H3,(H,16,17)(H2,14,15,18)
InChIKeyNHNDLMJLIZEHGJ-UHFFFAOYSA-N
MW251.29 g/mol
LogP1.16
Rot. Bonds5

About 2-methyl-3-(1-pyridin-3-ylethylcarbamoylamino)propanoic acid

2-methyl-3-(1-pyridin-3-ylethylcarbamoylamino)propanoic acid (PubChem CID 62670638) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is 2-methyl-3-(1-pyridin-3-ylethylcarbamoylamino)propanoic acid.

Molecular Properties

Compound Name2-methyl-3-(1-pyridin-3-ylethylcarbamoylamino)propanoic acid
PubChem CID62670638
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Name2-methyl-3-(1-pyridin-3-ylethylcarbamoylamino)propanoic acid
SMILESCC(CNC(=O)NC(C)c1cccnc1)C(=O)O
InChIInChI=1S/C12H17N3O3/c1-8(11(16)17)6-14-12(18)15-9(2)10-4-3-5-13-7-10/h3-5,7-9H,6H2,1-2H3,(H,16,17)(H2,14,15,18)
InChIKeyNHNDLMJLIZEHGJ-UHFFFAOYSA-N
XLogP1.16
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 51.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-methyl-3-(1-pyridin-3-ylethyl)urea
CID 115576611
(2S)-3-methyl-2-(1-pyridin-3-ylethylcarbamoylamino)pentanoic acid
CID 61198650
2-(1-pyridin-3-ylethylcarbamoylamino)pentanedioic acid
CID 61197134
2-methyl-3-[(2-pyridin-3-ylacetyl)amino]propanoic acid
CID 62674452
4-methoxy-2-(1-pyridin-3-ylethylcarbamoylamino)butanoic acid
CID 62480423
1-[(1-phenylcyclopropyl)methyl]-3-[(1S)-1-pyridin-3-ylethyl]urea
CID 94163986
1-[(1R)-1-phenylethyl]-3-(pyridin-3-ylmethyl)urea
CID 9115545
2-methyl-3-(pyridine-3-carbonylamino)propanoic acid
CID 53211442
3-(ethylamino)-2-methyl-N-[(1S)-1-pyridin-3-ylethyl]propanamide
CID 81404636
1-[(1S)-1-pyridin-3-ylethyl]-3-[(2S)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]urea
CID 94160263
1-[(4-methylsulfonylphenyl)methyl]-3-[(1R)-1-pyridin-3-ylethyl]urea
CID 94028539
1-[(3-chloro-4-fluorophenyl)methyl]-3-[(1S)-1-pyridin-3-ylethyl]urea
CID 95307063

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(1-pyridin-3-ylethylcarbamoylamino)propanoic acid?
The IUPAC name of 2-methyl-3-(1-pyridin-3-ylethylcarbamoylamino)propanoic acid (CID 62670638) is 2-methyl-3-(1-pyridin-3-ylethylcarbamoylamino)propanoic acid.
What is the SMILES notation for 2-methyl-3-(1-pyridin-3-ylethylcarbamoylamino)propanoic acid?
The canonical SMILES for 2-methyl-3-(1-pyridin-3-ylethylcarbamoylamino)propanoic acid is CC(CNC(=O)NC(C)c1cccnc1)C(=O)O.
What is the InChIKey of 2-methyl-3-(1-pyridin-3-ylethylcarbamoylamino)propanoic acid?
The InChIKey is NHNDLMJLIZEHGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-8(11(16)17)6-14-12(18)15-9(2)10-4-3-5-13-7-10/h3-5,7-9H,6H2,1-2H3,(H,16,17)(H2,14,15,18).
What are the key properties of 2-methyl-3-(1-pyridin-3-ylethylcarbamoylamino)propanoic acid?
2-methyl-3-(1-pyridin-3-ylethylcarbamoylamino)propanoic acid has a molecular weight of 251.29 g/mol, XLogP of 1.16, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(1-pyridin-3-ylethylcarbamoylamino)propanoic acid is sourced from PubChem (CID 62670638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).