(2S)-3-(5-chloro-2,4-dioxopyrimidin-1-yl)-2-(furan-2-carbonylamino)propanoic acid

C12H10ClN3O6 — CID 56774462

IUPAC(2S)-3-(5-chloro-2,4-dioxopyrimidin-1-yl)-2-(furan-2-carbonylamino)propanoic acid
SMILESO=C(N[C@@H](Cn1cc(Cl)c(=O)[nH]c1=O)C(=O)O)c1ccco1
InChIInChI=1S/C12H10ClN3O6/c13-6-4-16(12(21)15-9(6)17)5-7(11(19)20)14-10(18)8-2-1-3-22-8/h1-4,7H,5H2,(H,14,18)(H,19,20)(H,15,17,21)/t7-/m0/s1
InChIKeyQFPSOFUBKGPMGP-ZETCQYMHSA-N
MW327.68 g/mol
LogP-0.33
Rot. Bonds5

About (2S)-3-(5-chloro-2,4-dioxopyrimidin-1-yl)-2-(furan-2-carbonylamino)propanoic acid

(2S)-3-(5-chloro-2,4-dioxopyrimidin-1-yl)-2-(furan-2-carbonylamino)propanoic acid (PubChem CID 56774462) has the molecular formula C12H10ClN3O6 and a molecular weight of 327.68 g/mol. Its IUPAC name is (2S)-3-(5-chloro-2,4-dioxopyrimidin-1-yl)-2-(furan-2-carbonylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-3-(5-chloro-2,4-dioxopyrimidin-1-yl)-2-(furan-2-carbonylamino)propanoic acid
PubChem CID56774462
Molecular FormulaC12H10ClN3O6
Molecular Weight327.68 g/mol
Exact Mass327.03
IUPAC Name(2S)-3-(5-chloro-2,4-dioxopyrimidin-1-yl)-2-(furan-2-carbonylamino)propanoic acid
SMILESO=C(N[C@@H](Cn1cc(Cl)c(=O)[nH]c1=O)C(=O)O)c1ccco1
InChIInChI=1S/C12H10ClN3O6/c13-6-4-16(12(21)15-9(6)17)5-7(11(19)20)14-10(18)8-2-1-3-22-8/h1-4,7H,5H2,(H,14,18)(H,19,20)(H,15,17,21)/t7-/m0/s1
InChIKeyQFPSOFUBKGPMGP-ZETCQYMHSA-N
XLogP-0.33
TPSA134.40 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.68
LogP ≤ 5-0.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-(5-chloro-2,4-dioxopyrimidin-1-yl)-2-(cyclopentanecarbonylamino)propanoic acid
CID 162789632
methyl (2S)-3-(2,4-dioxopyrimidin-1-yl)-2-(furan-2-carbonylamino)propanoate
CID 138990872
(2R)-2-(furan-2-carbonylamino)butanoic acid
CID 858760
2-(furan-2-carbonylamino)pent-4-enoic acid
CID 115563156
(2R)-2-(furan-2-carbonylamino)-3-(4-hydroxy-3,5-diiodophenyl)propanoic acid
CID 99067980
2-benzamido-3-(2,4-dioxopyrimidin-1-yl)propanoic acid
CID 162789611
2-(furan-2-carbonylamino)-3-(1H-imidazol-5-yl)propanoic acid
CID 16774090
(2S)-2-(furan-2-carbonylamino)propanoic acid
CID 792932
(4-chlorophenyl)methyl (2S)-2-(furan-2-carbonylamino)-3-phenylpropanoate
CID 8578858
2-[[2-(furan-2-carbonylamino)-3-phenylpropanoyl]amino]butanoic acid
CID 119223465
methyl 2-(furan-2-carbonylamino)-3-piperazin-1-ylpropanoate
CID 126615777
ethyl 2-(furan-2-carbonylamino)-3-phenylpropanoate
CID 43877560

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(5-chloro-2,4-dioxopyrimidin-1-yl)-2-(furan-2-carbonylamino)propanoic acid?
The IUPAC name of (2S)-3-(5-chloro-2,4-dioxopyrimidin-1-yl)-2-(furan-2-carbonylamino)propanoic acid (CID 56774462) is (2S)-3-(5-chloro-2,4-dioxopyrimidin-1-yl)-2-(furan-2-carbonylamino)propanoic acid.
What is the SMILES notation for (2S)-3-(5-chloro-2,4-dioxopyrimidin-1-yl)-2-(furan-2-carbonylamino)propanoic acid?
The canonical SMILES for (2S)-3-(5-chloro-2,4-dioxopyrimidin-1-yl)-2-(furan-2-carbonylamino)propanoic acid is O=C(N[C@@H](Cn1cc(Cl)c(=O)[nH]c1=O)C(=O)O)c1ccco1.
What is the InChIKey of (2S)-3-(5-chloro-2,4-dioxopyrimidin-1-yl)-2-(furan-2-carbonylamino)propanoic acid?
The InChIKey is QFPSOFUBKGPMGP-ZETCQYMHSA-N. The full InChI is InChI=1S/C12H10ClN3O6/c13-6-4-16(12(21)15-9(6)17)5-7(11(19)20)14-10(18)8-2-1-3-22-8/h1-4,7H,5H2,(H,14,18)(H,19,20)(H,15,17,21)/t7-/m0/s1.
What are the key properties of (2S)-3-(5-chloro-2,4-dioxopyrimidin-1-yl)-2-(furan-2-carbonylamino)propanoic acid?
(2S)-3-(5-chloro-2,4-dioxopyrimidin-1-yl)-2-(furan-2-carbonylamino)propanoic acid has a molecular weight of 327.68 g/mol, XLogP of -0.33, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(5-chloro-2,4-dioxopyrimidin-1-yl)-2-(furan-2-carbonylamino)propanoic acid is sourced from PubChem (CID 56774462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).