(2S)-3-(5-bromo-2,4-dioxopyrimidin-1-yl)-2-(cyclopentanecarbonylamino)propanoic acid

C13H16BrN3O5 — CID 56774544

IUPAC(2S)-3-(5-bromo-2,4-dioxopyrimidin-1-yl)-2-(cyclopentanecarbonylamino)propanoic acid
SMILESO=C(N[C@@H](Cn1cc(Br)c(=O)[nH]c1=O)C(=O)O)C1CCCC1
InChIInChI=1S/C13H16BrN3O5/c14-8-5-17(13(22)16-11(8)19)6-9(12(20)21)15-10(18)7-3-1-2-4-7/h5,7,9H,1-4,6H2,(H,15,18)(H,20,21)(H,16,19,22)/t9-/m0/s1
InChIKeyFIVPCPMCYNPTKP-VIFPVBQESA-N
MW374.19 g/mol
LogP0.06
Rot. Bonds5

About (2S)-3-(5-bromo-2,4-dioxopyrimidin-1-yl)-2-(cyclopentanecarbonylamino)propanoic acid

(2S)-3-(5-bromo-2,4-dioxopyrimidin-1-yl)-2-(cyclopentanecarbonylamino)propanoic acid (PubChem CID 56774544) has the molecular formula C13H16BrN3O5 and a molecular weight of 374.19 g/mol. Its IUPAC name is (2S)-3-(5-bromo-2,4-dioxopyrimidin-1-yl)-2-(cyclopentanecarbonylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-3-(5-bromo-2,4-dioxopyrimidin-1-yl)-2-(cyclopentanecarbonylamino)propanoic acid
PubChem CID56774544
Molecular FormulaC13H16BrN3O5
Molecular Weight374.19 g/mol
Exact Mass373.03
IUPAC Name(2S)-3-(5-bromo-2,4-dioxopyrimidin-1-yl)-2-(cyclopentanecarbonylamino)propanoic acid
SMILESO=C(N[C@@H](Cn1cc(Br)c(=O)[nH]c1=O)C(=O)O)C1CCCC1
InChIInChI=1S/C13H16BrN3O5/c14-8-5-17(13(22)16-11(8)19)6-9(12(20)21)15-10(18)7-3-1-2-4-7/h5,7,9H,1-4,6H2,(H,15,18)(H,20,21)(H,16,19,22)/t9-/m0/s1
InChIKeyFIVPCPMCYNPTKP-VIFPVBQESA-N
XLogP0.06
TPSA121.26 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.19
LogP ≤ 50.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-(5-bromo-2,4-dioxopyrimidin-1-yl)-2-(cyclopentanecarbonylamino)propanoic acid?
The IUPAC name of (2S)-3-(5-bromo-2,4-dioxopyrimidin-1-yl)-2-(cyclopentanecarbonylamino)propanoic acid (CID 56774544) is (2S)-3-(5-bromo-2,4-dioxopyrimidin-1-yl)-2-(cyclopentanecarbonylamino)propanoic acid.
What is the SMILES notation for (2S)-3-(5-bromo-2,4-dioxopyrimidin-1-yl)-2-(cyclopentanecarbonylamino)propanoic acid?
The canonical SMILES for (2S)-3-(5-bromo-2,4-dioxopyrimidin-1-yl)-2-(cyclopentanecarbonylamino)propanoic acid is O=C(N[C@@H](Cn1cc(Br)c(=O)[nH]c1=O)C(=O)O)C1CCCC1.
What is the InChIKey of (2S)-3-(5-bromo-2,4-dioxopyrimidin-1-yl)-2-(cyclopentanecarbonylamino)propanoic acid?
The InChIKey is FIVPCPMCYNPTKP-VIFPVBQESA-N. The full InChI is InChI=1S/C13H16BrN3O5/c14-8-5-17(13(22)16-11(8)19)6-9(12(20)21)15-10(18)7-3-1-2-4-7/h5,7,9H,1-4,6H2,(H,15,18)(H,20,21)(H,16,19,22)/t9-/m0/s1.
What are the key properties of (2S)-3-(5-bromo-2,4-dioxopyrimidin-1-yl)-2-(cyclopentanecarbonylamino)propanoic acid?
(2S)-3-(5-bromo-2,4-dioxopyrimidin-1-yl)-2-(cyclopentanecarbonylamino)propanoic acid has a molecular weight of 374.19 g/mol, XLogP of 0.06, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(5-bromo-2,4-dioxopyrimidin-1-yl)-2-(cyclopentanecarbonylamino)propanoic acid is sourced from PubChem (CID 56774544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).