2-[methyl-[(6-methyl-3-pyridinyl)methylcarbamoyl]amino]propanoic acid

C12H17N3O3 — CID 55139938

IUPAC2-[methyl-[(6-methyl-3-pyridinyl)methylcarbamoyl]amino]propanoic acid
SMILESCc1ccc(CNC(=O)N(C)C(C)C(=O)O)cn1
InChIInChI=1S/C12H17N3O3/c1-8-4-5-10(6-13-8)7-14-12(18)15(3)9(2)11(16)17/h4-6,9H,7H2,1-3H3,(H,14,18)(H,16,17)
InChIKeyXFVSTCAVXUZQPV-UHFFFAOYSA-N
MW251.29 g/mol
LogP1.00
Rot. Bonds4

About 2-[methyl-[(6-methyl-3-pyridinyl)methylcarbamoyl]amino]propanoic acid

2-[methyl-[(6-methyl-3-pyridinyl)methylcarbamoyl]amino]propanoic acid (PubChem CID 55139938) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is 2-[methyl-[(6-methyl-3-pyridinyl)methylcarbamoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[methyl-[(6-methyl-3-pyridinyl)methylcarbamoyl]amino]propanoic acid
PubChem CID55139938
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Name2-[methyl-[(6-methyl-3-pyridinyl)methylcarbamoyl]amino]propanoic acid
SMILESCc1ccc(CNC(=O)N(C)C(C)C(=O)O)cn1
InChIInChI=1S/C12H17N3O3/c1-8-4-5-10(6-13-8)7-14-12(18)15(3)9(2)11(16)17/h4-6,9H,7H2,1-3H3,(H,14,18)(H,16,17)
InChIKeyXFVSTCAVXUZQPV-UHFFFAOYSA-N
XLogP1.00
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(6-methyl-3-pyridinyl)methylcarbamoyl-propan-2-ylamino]acetic acid
CID 62996719
1,1-diethyl-3-[(6-methyl-3-pyridinyl)methyl]urea
CID 115583859
2-[(3,4-dimethoxyphenyl)methylcarbamoyl-methylamino]propanoic acid
CID 62639198
3-methyl-2-[(6-methyl-3-pyridinyl)methylcarbamoylamino]butanoic acid
CID 55139744
(2R)-3-methyl-2-[(6-methyl-3-pyridinyl)methylcarbamoylamino]butanoic acid
CID 79010063
3-methyl-2-[[(6-methyl-3-pyridinyl)methylcarbamoylamino]methyl]butanoic acid
CID 65226600
2-amino-3-[(6-methyl-3-pyridinyl)methylamino]propanoic acid
CID 64584052
2-chloro-N-[(6-methyl-3-pyridinyl)methyl]-2-phenylacetamide
CID 62995149
(2S)-2-(2-methylpropoxy)-N-[(6-methyl-3-pyridinyl)methyl]propanamide
CID 94182165
5-[[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]methyl]pyridine-2-carboxylic acid
CID 81095741
N,N-dimethyl-2-[(6-methyl-3-pyridinyl)methylamino]acetamide
CID 62995684
1-ethyl-3-[(6-methyl-3-pyridinyl)methyl]urea
CID 115583860

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[(6-methyl-3-pyridinyl)methylcarbamoyl]amino]propanoic acid?
The IUPAC name of 2-[methyl-[(6-methyl-3-pyridinyl)methylcarbamoyl]amino]propanoic acid (CID 55139938) is 2-[methyl-[(6-methyl-3-pyridinyl)methylcarbamoyl]amino]propanoic acid.
What is the SMILES notation for 2-[methyl-[(6-methyl-3-pyridinyl)methylcarbamoyl]amino]propanoic acid?
The canonical SMILES for 2-[methyl-[(6-methyl-3-pyridinyl)methylcarbamoyl]amino]propanoic acid is Cc1ccc(CNC(=O)N(C)C(C)C(=O)O)cn1.
What is the InChIKey of 2-[methyl-[(6-methyl-3-pyridinyl)methylcarbamoyl]amino]propanoic acid?
The InChIKey is XFVSTCAVXUZQPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-8-4-5-10(6-13-8)7-14-12(18)15(3)9(2)11(16)17/h4-6,9H,7H2,1-3H3,(H,14,18)(H,16,17).
What are the key properties of 2-[methyl-[(6-methyl-3-pyridinyl)methylcarbamoyl]amino]propanoic acid?
2-[methyl-[(6-methyl-3-pyridinyl)methylcarbamoyl]amino]propanoic acid has a molecular weight of 251.29 g/mol, XLogP of 1.00, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[(6-methyl-3-pyridinyl)methylcarbamoyl]amino]propanoic acid is sourced from PubChem (CID 55139938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).