(2S)-2-amino-4-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)pent-4-enoic acid

C11H15N3O4 — CID 11701577

IUPAC(2S)-2-amino-4-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)pent-4-enoic acid
SMILESC=C(C[C@H](N)C(=O)O)c1cn(C)c(=O)n(C)c1=O
InChIInChI=1S/C11H15N3O4/c1-6(4-8(12)10(16)17)7-5-13(2)11(18)14(3)9(7)15/h5,8H,1,4,12H2,2-3H3,(H,16,17)/t8-/m0/s1
InChIKeyNUWQFAXXICGDHE-QMMMGPOBSA-N
MW253.26 g/mol
LogP-1.10
Rot. Bonds4

About (2S)-2-amino-4-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)pent-4-enoic acid

(2S)-2-amino-4-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)pent-4-enoic acid (PubChem CID 11701577) has the molecular formula C11H15N3O4 and a molecular weight of 253.26 g/mol. Its IUPAC name is (2S)-2-amino-4-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)pent-4-enoic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)pent-4-enoic acid
PubChem CID11701577
Molecular FormulaC11H15N3O4
Molecular Weight253.26 g/mol
Exact Mass253.11
IUPAC Name(2S)-2-amino-4-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)pent-4-enoic acid
SMILESC=C(C[C@H](N)C(=O)O)c1cn(C)c(=O)n(C)c1=O
InChIInChI=1S/C11H15N3O4/c1-6(4-8(12)10(16)17)7-5-13(2)11(18)14(3)9(7)15/h5,8H,1,4,12H2,2-3H3,(H,16,17)/t8-/m0/s1
InChIKeyNUWQFAXXICGDHE-QMMMGPOBSA-N
XLogP-1.10
TPSA107.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.26
LogP ≤ 5-1.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)pent-4-enoic acid?
The IUPAC name of (2S)-2-amino-4-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)pent-4-enoic acid (CID 11701577) is (2S)-2-amino-4-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)pent-4-enoic acid.
What is the SMILES notation for (2S)-2-amino-4-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)pent-4-enoic acid?
The canonical SMILES for (2S)-2-amino-4-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)pent-4-enoic acid is C=C(C[C@H](N)C(=O)O)c1cn(C)c(=O)n(C)c1=O.
What is the InChIKey of (2S)-2-amino-4-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)pent-4-enoic acid?
The InChIKey is NUWQFAXXICGDHE-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H15N3O4/c1-6(4-8(12)10(16)17)7-5-13(2)11(18)14(3)9(7)15/h5,8H,1,4,12H2,2-3H3,(H,16,17)/t8-/m0/s1.
What are the key properties of (2S)-2-amino-4-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)pent-4-enoic acid?
(2S)-2-amino-4-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)pent-4-enoic acid has a molecular weight of 253.26 g/mol, XLogP of -1.10, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)pent-4-enoic acid is sourced from PubChem (CID 11701577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).