3-[ethyl-[2-[methyl(pyrimidin-2-yl)amino]acetyl]amino]propanoic acid

C12H18N4O3 — CID 61007981

IUPAC3-[ethyl-[2-[methyl(pyrimidin-2-yl)amino]acetyl]amino]propanoic acid
SMILESCCN(CCC(=O)O)C(=O)CN(C)c1ncccn1
InChIInChI=1S/C12H18N4O3/c1-3-16(8-5-11(18)19)10(17)9-15(2)12-13-6-4-7-14-12/h4,6-7H,3,5,8-9H2,1-2H3,(H,18,19)
InChIKeyKBYHQSSGBJOFAB-UHFFFAOYSA-N
MW266.30 g/mol
LogP0.24
Rot. Bonds7

About 3-[ethyl-[2-[methyl(pyrimidin-2-yl)amino]acetyl]amino]propanoic acid

3-[ethyl-[2-[methyl(pyrimidin-2-yl)amino]acetyl]amino]propanoic acid (PubChem CID 61007981) has the molecular formula C12H18N4O3 and a molecular weight of 266.30 g/mol. Its IUPAC name is 3-[ethyl-[2-[methyl(pyrimidin-2-yl)amino]acetyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[ethyl-[2-[methyl(pyrimidin-2-yl)amino]acetyl]amino]propanoic acid
PubChem CID61007981
Molecular FormulaC12H18N4O3
Molecular Weight266.30 g/mol
Exact Mass266.14
IUPAC Name3-[ethyl-[2-[methyl(pyrimidin-2-yl)amino]acetyl]amino]propanoic acid
SMILESCCN(CCC(=O)O)C(=O)CN(C)c1ncccn1
InChIInChI=1S/C12H18N4O3/c1-3-16(8-5-11(18)19)10(17)9-15(2)12-13-6-4-7-14-12/h4,6-7H,3,5,8-9H2,1-2H3,(H,18,19)
InChIKeyKBYHQSSGBJOFAB-UHFFFAOYSA-N
XLogP0.24
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 50.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[2-(diethylamino)-2-oxoethyl]-(pyridin-2-ylmethyl)amino]propanoic acid
CID 82327071
3-[[2-[acetyl(methyl)amino]acetyl]-ethylamino]propanoic acid
CID 61007980
N,N-diethyl-2-[(5-formylpyrimidin-2-yl)-methylamino]acetamide
CID 113387641
2-[cyclopropyl-[2-[methyl(pyrimidin-2-yl)amino]acetyl]amino]acetic acid
CID 54946187
2-[[2-[methyl(pyrimidin-2-yl)amino]acetyl]amino]oxyacetic acid
CID 63931363
3-[ethyl-(2-phenoxyacetyl)amino]propanoic acid
CID 61007797
2-[(4-aminopyrimidin-2-yl)-methylamino]-N,N-diethylacetamide
CID 115978158
3-[ethyl-[2-[furan-2-carbonyl(methyl)amino]acetyl]amino]propanoic acid
CID 61008405
methyl 2-[methyl(pyrimidin-2-yl)amino]acetate
CID 60660073
3-[ethyl(pyrimidin-2-ylmethyl)amino]propanoic acid
CID 55209592
methyl 3-[ethyl(3-pyridin-2-ylpropanoyl)amino]propanoate
CID 78981122
3-[ethyl(quinoline-5-carbonyl)amino]propanoic acid
CID 61008095

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-[2-[methyl(pyrimidin-2-yl)amino]acetyl]amino]propanoic acid?
The IUPAC name of 3-[ethyl-[2-[methyl(pyrimidin-2-yl)amino]acetyl]amino]propanoic acid (CID 61007981) is 3-[ethyl-[2-[methyl(pyrimidin-2-yl)amino]acetyl]amino]propanoic acid.
What is the SMILES notation for 3-[ethyl-[2-[methyl(pyrimidin-2-yl)amino]acetyl]amino]propanoic acid?
The canonical SMILES for 3-[ethyl-[2-[methyl(pyrimidin-2-yl)amino]acetyl]amino]propanoic acid is CCN(CCC(=O)O)C(=O)CN(C)c1ncccn1.
What is the InChIKey of 3-[ethyl-[2-[methyl(pyrimidin-2-yl)amino]acetyl]amino]propanoic acid?
The InChIKey is KBYHQSSGBJOFAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O3/c1-3-16(8-5-11(18)19)10(17)9-15(2)12-13-6-4-7-14-12/h4,6-7H,3,5,8-9H2,1-2H3,(H,18,19).
What are the key properties of 3-[ethyl-[2-[methyl(pyrimidin-2-yl)amino]acetyl]amino]propanoic acid?
3-[ethyl-[2-[methyl(pyrimidin-2-yl)amino]acetyl]amino]propanoic acid has a molecular weight of 266.30 g/mol, XLogP of 0.24, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-[2-[methyl(pyrimidin-2-yl)amino]acetyl]amino]propanoic acid is sourced from PubChem (CID 61007981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).