(2S)-3-(2,4-dioxopyrimidin-1-yl)-2-(oxan-4-ylamino)propanoic acid

C12H17N3O5 — CID 56774538

IUPAC(2S)-3-(2,4-dioxopyrimidin-1-yl)-2-(oxan-4-ylamino)propanoic acid
SMILESO=C(O)[C@H](Cn1ccc(=O)[nH]c1=O)NC1CCOCC1
InChIInChI=1S/C12H17N3O5/c16-10-1-4-15(12(19)14-10)7-9(11(17)18)13-8-2-5-20-6-3-8/h1,4,8-9,13H,2-3,5-7H2,(H,17,18)(H,14,16,19)/t9-/m0/s1
InChIKeyMWTLRMGDQIVECJ-VIFPVBQESA-N
MW283.28 g/mol
LogP-1.24
Rot. Bonds5

About (2S)-3-(2,4-dioxopyrimidin-1-yl)-2-(oxan-4-ylamino)propanoic acid

(2S)-3-(2,4-dioxopyrimidin-1-yl)-2-(oxan-4-ylamino)propanoic acid (PubChem CID 56774538) has the molecular formula C12H17N3O5 and a molecular weight of 283.28 g/mol. Its IUPAC name is (2S)-3-(2,4-dioxopyrimidin-1-yl)-2-(oxan-4-ylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-3-(2,4-dioxopyrimidin-1-yl)-2-(oxan-4-ylamino)propanoic acid
PubChem CID56774538
Molecular FormulaC12H17N3O5
Molecular Weight283.28 g/mol
Exact Mass283.12
IUPAC Name(2S)-3-(2,4-dioxopyrimidin-1-yl)-2-(oxan-4-ylamino)propanoic acid
SMILESO=C(O)[C@H](Cn1ccc(=O)[nH]c1=O)NC1CCOCC1
InChIInChI=1S/C12H17N3O5/c16-10-1-4-15(12(19)14-10)7-9(11(17)18)13-8-2-5-20-6-3-8/h1,4,8-9,13H,2-3,5-7H2,(H,17,18)(H,14,16,19)/t9-/m0/s1
InChIKeyMWTLRMGDQIVECJ-VIFPVBQESA-N
XLogP-1.24
TPSA113.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 5-1.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-(2,4-dioxopyrimidin-1-yl)-2-(oxan-4-ylamino)propanoic acid?
The IUPAC name of (2S)-3-(2,4-dioxopyrimidin-1-yl)-2-(oxan-4-ylamino)propanoic acid (CID 56774538) is (2S)-3-(2,4-dioxopyrimidin-1-yl)-2-(oxan-4-ylamino)propanoic acid.
What is the SMILES notation for (2S)-3-(2,4-dioxopyrimidin-1-yl)-2-(oxan-4-ylamino)propanoic acid?
The canonical SMILES for (2S)-3-(2,4-dioxopyrimidin-1-yl)-2-(oxan-4-ylamino)propanoic acid is O=C(O)[C@H](Cn1ccc(=O)[nH]c1=O)NC1CCOCC1.
What is the InChIKey of (2S)-3-(2,4-dioxopyrimidin-1-yl)-2-(oxan-4-ylamino)propanoic acid?
The InChIKey is MWTLRMGDQIVECJ-VIFPVBQESA-N. The full InChI is InChI=1S/C12H17N3O5/c16-10-1-4-15(12(19)14-10)7-9(11(17)18)13-8-2-5-20-6-3-8/h1,4,8-9,13H,2-3,5-7H2,(H,17,18)(H,14,16,19)/t9-/m0/s1.
What are the key properties of (2S)-3-(2,4-dioxopyrimidin-1-yl)-2-(oxan-4-ylamino)propanoic acid?
(2S)-3-(2,4-dioxopyrimidin-1-yl)-2-(oxan-4-ylamino)propanoic acid has a molecular weight of 283.28 g/mol, XLogP of -1.24, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(2,4-dioxopyrimidin-1-yl)-2-(oxan-4-ylamino)propanoic acid is sourced from PubChem (CID 56774538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).