2-[[2-[2,4-dioxo-5-[3-(phenylmethoxycarbonylamino)prop-2-enyl]pyrimidin-1-yl]acetyl]amino]acetic acid

C19H20N4O7 — CID 139905968

IUPAC2-[[2-[2,4-dioxo-5-[3-(phenylmethoxycarbonylamino)prop-2-enyl]pyrimidin-1-yl]acetyl]amino]acetic acid
SMILESO=C(O)CNC(=O)Cn1cc(CC=CNC(=O)OCc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C19H20N4O7/c24-15(21-9-16(25)26)11-23-10-14(17(27)22-18(23)28)7-4-8-20-19(29)30-12-13-5-2-1-3-6-13/h1-6,8,10H,7,9,11-12H2,(H,20,29)(H,21,24)(H,25,26)(H,22,27,28)
InChIKeyFHNGHGKSJLJTPL-UHFFFAOYSA-N
MW416.39 g/mol
LogP-0.28
Rot. Bonds9

About 2-[[2-[2,4-dioxo-5-[3-(phenylmethoxycarbonylamino)prop-2-enyl]pyrimidin-1-yl]acetyl]amino]acetic acid

2-[[2-[2,4-dioxo-5-[3-(phenylmethoxycarbonylamino)prop-2-enyl]pyrimidin-1-yl]acetyl]amino]acetic acid (PubChem CID 139905968) has the molecular formula C19H20N4O7 and a molecular weight of 416.39 g/mol. Its IUPAC name is 2-[[2-[2,4-dioxo-5-[3-(phenylmethoxycarbonylamino)prop-2-enyl]pyrimidin-1-yl]acetyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[2,4-dioxo-5-[3-(phenylmethoxycarbonylamino)prop-2-enyl]pyrimidin-1-yl]acetyl]amino]acetic acid
PubChem CID139905968
Molecular FormulaC19H20N4O7
Molecular Weight416.39 g/mol
Exact Mass416.13
IUPAC Name2-[[2-[2,4-dioxo-5-[3-(phenylmethoxycarbonylamino)prop-2-enyl]pyrimidin-1-yl]acetyl]amino]acetic acid
SMILESO=C(O)CNC(=O)Cn1cc(CC=CNC(=O)OCc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C19H20N4O7/c24-15(21-9-16(25)26)11-23-10-14(17(27)22-18(23)28)7-4-8-20-19(29)30-12-13-5-2-1-3-6-13/h1-6,8,10H,7,9,11-12H2,(H,20,29)(H,21,24)(H,25,26)(H,22,27,28)
InChIKeyFHNGHGKSJLJTPL-UHFFFAOYSA-N
XLogP-0.28
TPSA159.59 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.39
LogP ≤ 5-0.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 2-[[2-[2,4-dioxo-5-[3-(phenylmethoxycarbonylamino)prop-2-enyl]pyrimidin-1-yl]acetyl]amino]acetic acid with MolForge

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Related Compounds

benzyl 2-[[2-(2-oxo-1-pyridinyl)acetyl]amino]acetate
CID 51177215
2-[(3-oxo-3-phenylmethoxypropanoyl)amino]acetic acid
CID 69081504
acetamide;2-(phenylmethoxycarbonylamino)acetic acid
CID 142382396
2-[(6-oxo-6-phenylmethoxyhexanoyl)amino]acetic acid
CID 121350347
2-[[2-[2-phenylethyl-[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]acetic acid
CID 53497079
2-[[4-oxo-4-[(2-oxo-2-phenylmethoxyethyl)amino]butanoyl]amino]acetic acid
CID 139916418
benzyl 2-[(2-phenylacetyl)amino]acetate
CID 2168453
benzyl N-(N-phenylanilino)carbamate
CID 71360694
2-[(2-oxo-2-phenylmethoxyacetyl)amino]acetic acid
CID 22928363
2-[2-(phenylmethoxycarbonylamino)ethylamino]acetic acid
CID 10354829
2-[[2-[4-(phenylmethoxycarbonylamino)but-1-enyl]benzoyl]amino]acetic acid
CID 170495183
benzyl N-(phenylmethoxycarbonylaminomethyl)carbamate
CID 13001569

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2,4-dioxo-5-[3-(phenylmethoxycarbonylamino)prop-2-enyl]pyrimidin-1-yl]acetyl]amino]acetic acid?
The IUPAC name of 2-[[2-[2,4-dioxo-5-[3-(phenylmethoxycarbonylamino)prop-2-enyl]pyrimidin-1-yl]acetyl]amino]acetic acid (CID 139905968) is 2-[[2-[2,4-dioxo-5-[3-(phenylmethoxycarbonylamino)prop-2-enyl]pyrimidin-1-yl]acetyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[2,4-dioxo-5-[3-(phenylmethoxycarbonylamino)prop-2-enyl]pyrimidin-1-yl]acetyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[2,4-dioxo-5-[3-(phenylmethoxycarbonylamino)prop-2-enyl]pyrimidin-1-yl]acetyl]amino]acetic acid is O=C(O)CNC(=O)Cn1cc(CC=CNC(=O)OCc2ccccc2)c(=O)[nH]c1=O.
What is the InChIKey of 2-[[2-[2,4-dioxo-5-[3-(phenylmethoxycarbonylamino)prop-2-enyl]pyrimidin-1-yl]acetyl]amino]acetic acid?
The InChIKey is FHNGHGKSJLJTPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O7/c24-15(21-9-16(25)26)11-23-10-14(17(27)22-18(23)28)7-4-8-20-19(29)30-12-13-5-2-1-3-6-13/h1-6,8,10H,7,9,11-12H2,(H,20,29)(H,21,24)(H,25,26)(H,22,27,28).
What are the key properties of 2-[[2-[2,4-dioxo-5-[3-(phenylmethoxycarbonylamino)prop-2-enyl]pyrimidin-1-yl]acetyl]amino]acetic acid?
2-[[2-[2,4-dioxo-5-[3-(phenylmethoxycarbonylamino)prop-2-enyl]pyrimidin-1-yl]acetyl]amino]acetic acid has a molecular weight of 416.39 g/mol, XLogP of -0.28, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[2,4-dioxo-5-[3-(phenylmethoxycarbonylamino)prop-2-enyl]pyrimidin-1-yl]acetyl]amino]acetic acid is sourced from PubChem (CID 139905968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).