3-[[(4S)-4-(3,4-difluorophenyl)-2,5-dioxo-4,7-dihydro-1H-furo[3,4-d]pyrimidine-3-carbonyl]amino]propanoic acid

C16H13F2N3O6 — CID 15908419

IUPAC3-[[(4S)-4-(3,4-difluorophenyl)-2,5-dioxo-4,7-dihydro-1H-furo[3,4-d]pyrimidine-3-carbonyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)N1C(=O)NC2=C(C(=O)OC2)[C@@H]1c1ccc(F)c(F)c1
InChIInChI=1S/C16H13F2N3O6/c17-8-2-1-7(5-9(8)18)13-12-10(6-27-14(12)24)20-16(26)21(13)15(25)19-4-3-11(22)23/h1-2,5,13H,3-4,6H2,(H,19,25)(H,20,26)(H,22,23)/t13-/m0/s1
InChIKeyHRHNFPCUELLZFK-ZDUSSCGKSA-N
MW381.29 g/mol
LogP1.03
Rot. Bonds4

About 3-[[(4S)-4-(3,4-difluorophenyl)-2,5-dioxo-4,7-dihydro-1H-furo[3,4-d]pyrimidine-3-carbonyl]amino]propanoic acid

3-[[(4S)-4-(3,4-difluorophenyl)-2,5-dioxo-4,7-dihydro-1H-furo[3,4-d]pyrimidine-3-carbonyl]amino]propanoic acid (PubChem CID 15908419) has the molecular formula C16H13F2N3O6 and a molecular weight of 381.29 g/mol. Its IUPAC name is 3-[[(4S)-4-(3,4-difluorophenyl)-2,5-dioxo-4,7-dihydro-1H-furo[3,4-d]pyrimidine-3-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[(4S)-4-(3,4-difluorophenyl)-2,5-dioxo-4,7-dihydro-1H-furo[3,4-d]pyrimidine-3-carbonyl]amino]propanoic acid
PubChem CID15908419
Molecular FormulaC16H13F2N3O6
Molecular Weight381.29 g/mol
Exact Mass381.08
IUPAC Name3-[[(4S)-4-(3,4-difluorophenyl)-2,5-dioxo-4,7-dihydro-1H-furo[3,4-d]pyrimidine-3-carbonyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)N1C(=O)NC2=C(C(=O)OC2)[C@@H]1c1ccc(F)c(F)c1
InChIInChI=1S/C16H13F2N3O6/c17-8-2-1-7(5-9(8)18)13-12-10(6-27-14(12)24)20-16(26)21(13)15(25)19-4-3-11(22)23/h1-2,5,13H,3-4,6H2,(H,19,25)(H,20,26)(H,22,23)/t13-/m0/s1
InChIKeyHRHNFPCUELLZFK-ZDUSSCGKSA-N
XLogP1.03
TPSA125.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.29
LogP ≤ 51.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[(4S)-4-(3,4-difluorophenyl)-2,5-dioxo-4,7-dihydro-1H-furo[3,4-d]pyrimidine-3-carbonyl]amino]propanoic acid?
The IUPAC name of 3-[[(4S)-4-(3,4-difluorophenyl)-2,5-dioxo-4,7-dihydro-1H-furo[3,4-d]pyrimidine-3-carbonyl]amino]propanoic acid (CID 15908419) is 3-[[(4S)-4-(3,4-difluorophenyl)-2,5-dioxo-4,7-dihydro-1H-furo[3,4-d]pyrimidine-3-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[[(4S)-4-(3,4-difluorophenyl)-2,5-dioxo-4,7-dihydro-1H-furo[3,4-d]pyrimidine-3-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-[[(4S)-4-(3,4-difluorophenyl)-2,5-dioxo-4,7-dihydro-1H-furo[3,4-d]pyrimidine-3-carbonyl]amino]propanoic acid is O=C(O)CCNC(=O)N1C(=O)NC2=C(C(=O)OC2)[C@@H]1c1ccc(F)c(F)c1.
What is the InChIKey of 3-[[(4S)-4-(3,4-difluorophenyl)-2,5-dioxo-4,7-dihydro-1H-furo[3,4-d]pyrimidine-3-carbonyl]amino]propanoic acid?
The InChIKey is HRHNFPCUELLZFK-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H13F2N3O6/c17-8-2-1-7(5-9(8)18)13-12-10(6-27-14(12)24)20-16(26)21(13)15(25)19-4-3-11(22)23/h1-2,5,13H,3-4,6H2,(H,19,25)(H,20,26)(H,22,23)/t13-/m0/s1.
What are the key properties of 3-[[(4S)-4-(3,4-difluorophenyl)-2,5-dioxo-4,7-dihydro-1H-furo[3,4-d]pyrimidine-3-carbonyl]amino]propanoic acid?
3-[[(4S)-4-(3,4-difluorophenyl)-2,5-dioxo-4,7-dihydro-1H-furo[3,4-d]pyrimidine-3-carbonyl]amino]propanoic acid has a molecular weight of 381.29 g/mol, XLogP of 1.03, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(4S)-4-(3,4-difluorophenyl)-2,5-dioxo-4,7-dihydro-1H-furo[3,4-d]pyrimidine-3-carbonyl]amino]propanoic acid is sourced from PubChem (CID 15908419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).