2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]amino]acetic acid

C19H28N4O7 — CID 11081955

IUPAC2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]amino]acetic acid
SMILESCc1cn(CC(=O)N(CC(=O)O)C[C@H]2CCCN2C(=O)OC(C)(C)C)c(=O)[nH]c1=O
InChIInChI=1S/C19H28N4O7/c1-12-8-22(17(28)20-16(12)27)10-14(24)21(11-15(25)26)9-13-6-5-7-23(13)18(29)30-19(2,3)4/h8,13H,5-7,9-11H2,1-4H3,(H,25,26)(H,20,27,28)/t13-/m1/s1
InChIKeyFQUBVGBMTDAFJJ-CYBMUJFWSA-N
MW424.45 g/mol
LogP0.16
Rot. Bonds6

About 2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]amino]acetic acid

2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]amino]acetic acid (PubChem CID 11081955) has the molecular formula C19H28N4O7 and a molecular weight of 424.45 g/mol. Its IUPAC name is 2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]amino]acetic acid
PubChem CID11081955
Molecular FormulaC19H28N4O7
Molecular Weight424.45 g/mol
Exact Mass424.20
IUPAC Name2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]amino]acetic acid
SMILESCc1cn(CC(=O)N(CC(=O)O)C[C@H]2CCCN2C(=O)OC(C)(C)C)c(=O)[nH]c1=O
InChIInChI=1S/C19H28N4O7/c1-12-8-22(17(28)20-16(12)27)10-14(24)21(11-15(25)26)9-13-6-5-7-23(13)18(29)30-19(2,3)4/h8,13H,5-7,9-11H2,1-4H3,(H,25,26)(H,20,27,28)/t13-/m1/s1
InChIKeyFQUBVGBMTDAFJJ-CYBMUJFWSA-N
XLogP0.16
TPSA142.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.45
LogP ≤ 50.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl (2S)-2-[[[2-[(2S)-2-[[[2-(benzylamino)-2-oxoethyl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]methyl]pyrrolidin-1-yl]-2-oxoethyl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]methyl]pyrrolidine-1-carboxylate
CID 10898124
tert-butyl (2S)-2-[2-[(2-ethoxy-2-oxoethyl)-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]ethyl]pyrrolidine-1-carboxylate
CID 46910709
2-[cyclopropyl-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]amino]acetic acid
CID 66564619
tert-butyl 2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetate;ethane
CID 144939598
tert-butyl (2R)-2-[[ethyl(phenylmethoxycarbonyl)amino]methyl]pyrrolidine-1-carboxylate
CID 131108775
3-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]propanoic acid
CID 10824137
2-[[2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-3-methylbutanoic acid
CID 70284609
2-[benzyl(cyclohexylmethyl)amino]ethyl [(2R,3R,5R)-2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] carbonate;tert-butyl 2-[[benzyl-[2-[(2R,3R,5R)-2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxycarbonyloxyethyl]amino]methyl]piperidine-1-carboxylate
CID 159220301
2-[2-formamidopropyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetic acid
CID 167509110
N-cycloheptyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetamide
CID 60734726
tert-butyl (2R)-2-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate
CID 11760051
tert-butyl (2S)-2-[[methyl(phenylmethoxycarbonyl)amino]methyl]pyrrolidine-1-carboxylate
CID 168883355

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]amino]acetic acid?
The IUPAC name of 2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]amino]acetic acid (CID 11081955) is 2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]amino]acetic acid?
The canonical SMILES for 2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]amino]acetic acid is Cc1cn(CC(=O)N(CC(=O)O)C[C@H]2CCCN2C(=O)OC(C)(C)C)c(=O)[nH]c1=O.
What is the InChIKey of 2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]amino]acetic acid?
The InChIKey is FQUBVGBMTDAFJJ-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H28N4O7/c1-12-8-22(17(28)20-16(12)27)10-14(24)21(11-15(25)26)9-13-6-5-7-23(13)18(29)30-19(2,3)4/h8,13H,5-7,9-11H2,1-4H3,(H,25,26)(H,20,27,28)/t13-/m1/s1.
What are the key properties of 2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]amino]acetic acid?
2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]amino]acetic acid has a molecular weight of 424.45 g/mol, XLogP of 0.16, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]amino]acetic acid is sourced from PubChem (CID 11081955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).