(2S)-2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylamino]pentanoic acid

C12H18N4O5 — CID 107629256

IUPAC(2S)-2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylamino]pentanoic acid
SMILESCCC[C@H](NC(=O)Nc1nc(OC)cc(OC)n1)C(=O)O
InChIInChI=1S/C12H18N4O5/c1-4-5-7(10(17)18)13-12(19)16-11-14-8(20-2)6-9(15-11)21-3/h6-7H,4-5H2,1-3H3,(H,17,18)(H2,13,14,15,16,19)/t7-/m0/s1
InChIKeyVZVFEWKJYDCGND-ZETCQYMHSA-N
MW298.30 g/mol
LogP0.87
Rot. Bonds7

About (2S)-2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylamino]pentanoic acid

(2S)-2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylamino]pentanoic acid (PubChem CID 107629256) has the molecular formula C12H18N4O5 and a molecular weight of 298.30 g/mol. Its IUPAC name is (2S)-2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylamino]pentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylamino]pentanoic acid
PubChem CID107629256
Molecular FormulaC12H18N4O5
Molecular Weight298.30 g/mol
Exact Mass298.13
IUPAC Name(2S)-2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylamino]pentanoic acid
SMILESCCC[C@H](NC(=O)Nc1nc(OC)cc(OC)n1)C(=O)O
InChIInChI=1S/C12H18N4O5/c1-4-5-7(10(17)18)13-12(19)16-11-14-8(20-2)6-9(15-11)21-3/h6-7H,4-5H2,1-3H3,(H,17,18)(H2,13,14,15,16,19)/t7-/m0/s1
InChIKeyVZVFEWKJYDCGND-ZETCQYMHSA-N
XLogP0.87
TPSA122.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.30
LogP ≤ 50.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylamino]-4-hydroxybutanoic acid
CID 107829628
(2R)-2-[(4-methoxy-6-methylpyrimidin-2-yl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 107602057
(2S)-2-[(5-methoxy-1-methylpyrazol-3-yl)carbamoylamino]pentanoic acid
CID 114256177
1-(4,6-dimethoxypyrimidin-2-yl)-3-hydroxyurea
CID 134822106
(2S)-2-[(3-acetamidophenyl)carbamoylamino]pentanoic acid
CID 107566022
1-(4,6-dimethoxypyrimidin-2-yl)-3-hexylurea
CID 27255463
2-[(6-methoxy-3-pyridinyl)carbamoylamino]hexanoic acid
CID 61188738
(2R)-2-[(6-methoxy-3-pyridinyl)methylcarbamoylamino]pentanoic acid
CID 107566922
(2S)-2-[(3,4,5-trifluorophenyl)carbamoylamino]pentanoic acid
CID 107566862
(2R)-2-[(2,3,5-trifluorophenyl)carbamoylamino]pentanoic acid
CID 107566861
(2R)-2-[(4-bromo-3,5-dimethylphenyl)carbamoylamino]pentanoic acid
CID 107576251
(2R)-2-amino-N-(4-methoxy-6-methylpyrimidin-2-yl)pentanamide
CID 107600196

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylamino]pentanoic acid?
The IUPAC name of (2S)-2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylamino]pentanoic acid (CID 107629256) is (2S)-2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylamino]pentanoic acid.
What is the SMILES notation for (2S)-2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylamino]pentanoic acid?
The canonical SMILES for (2S)-2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylamino]pentanoic acid is CCC[C@H](NC(=O)Nc1nc(OC)cc(OC)n1)C(=O)O.
What is the InChIKey of (2S)-2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylamino]pentanoic acid?
The InChIKey is VZVFEWKJYDCGND-ZETCQYMHSA-N. The full InChI is InChI=1S/C12H18N4O5/c1-4-5-7(10(17)18)13-12(19)16-11-14-8(20-2)6-9(15-11)21-3/h6-7H,4-5H2,1-3H3,(H,17,18)(H2,13,14,15,16,19)/t7-/m0/s1.
What are the key properties of (2S)-2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylamino]pentanoic acid?
(2S)-2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylamino]pentanoic acid has a molecular weight of 298.30 g/mol, XLogP of 0.87, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylamino]pentanoic acid is sourced from PubChem (CID 107629256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).