(2S,3R)-2-[3-(4-amino-2-oxopyrimidin-1-yl)propanoylamino]-3-hydroxybutanoic acid

C11H16N4O5 — CID 101005574

IUPAC(2S,3R)-2-[3-(4-amino-2-oxopyrimidin-1-yl)propanoylamino]-3-hydroxybutanoic acid
SMILESC[C@@H](O)[C@H](NC(=O)CCn1ccc(N)nc1=O)C(=O)O
InChIInChI=1S/C11H16N4O5/c1-6(16)9(10(18)19)14-8(17)3-5-15-4-2-7(12)13-11(15)20/h2,4,6,9,16H,3,5H2,1H3,(H,14,17)(H,18,19)(H2,12,13,20)/t6-,9+/m1/s1
InChIKeyLMRNNFDOLDZGQC-MUWHJKNJSA-N
MW284.27 g/mol
LogP-1.83
Rot. Bonds6

About (2S,3R)-2-[3-(4-amino-2-oxopyrimidin-1-yl)propanoylamino]-3-hydroxybutanoic acid

(2S,3R)-2-[3-(4-amino-2-oxopyrimidin-1-yl)propanoylamino]-3-hydroxybutanoic acid (PubChem CID 101005574) has the molecular formula C11H16N4O5 and a molecular weight of 284.27 g/mol. Its IUPAC name is (2S,3R)-2-[3-(4-amino-2-oxopyrimidin-1-yl)propanoylamino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S,3R)-2-[3-(4-amino-2-oxopyrimidin-1-yl)propanoylamino]-3-hydroxybutanoic acid
PubChem CID101005574
Molecular FormulaC11H16N4O5
Molecular Weight284.27 g/mol
Exact Mass284.11
IUPAC Name(2S,3R)-2-[3-(4-amino-2-oxopyrimidin-1-yl)propanoylamino]-3-hydroxybutanoic acid
SMILESC[C@@H](O)[C@H](NC(=O)CCn1ccc(N)nc1=O)C(=O)O
InChIInChI=1S/C11H16N4O5/c1-6(16)9(10(18)19)14-8(17)3-5-15-4-2-7(12)13-11(15)20/h2,4,6,9,16H,3,5H2,1H3,(H,14,17)(H,18,19)(H2,12,13,20)/t6-,9+/m1/s1
InChIKeyLMRNNFDOLDZGQC-MUWHJKNJSA-N
XLogP-1.83
TPSA147.54 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.27
LogP ≤ 5-1.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[3-(4-amino-2-oxopyrimidin-1-yl)propanoylamino]-3-hydroxybutanoic acid?
The IUPAC name of (2S,3R)-2-[3-(4-amino-2-oxopyrimidin-1-yl)propanoylamino]-3-hydroxybutanoic acid (CID 101005574) is (2S,3R)-2-[3-(4-amino-2-oxopyrimidin-1-yl)propanoylamino]-3-hydroxybutanoic acid.
What is the SMILES notation for (2S,3R)-2-[3-(4-amino-2-oxopyrimidin-1-yl)propanoylamino]-3-hydroxybutanoic acid?
The canonical SMILES for (2S,3R)-2-[3-(4-amino-2-oxopyrimidin-1-yl)propanoylamino]-3-hydroxybutanoic acid is C[C@@H](O)[C@H](NC(=O)CCn1ccc(N)nc1=O)C(=O)O.
What is the InChIKey of (2S,3R)-2-[3-(4-amino-2-oxopyrimidin-1-yl)propanoylamino]-3-hydroxybutanoic acid?
The InChIKey is LMRNNFDOLDZGQC-MUWHJKNJSA-N. The full InChI is InChI=1S/C11H16N4O5/c1-6(16)9(10(18)19)14-8(17)3-5-15-4-2-7(12)13-11(15)20/h2,4,6,9,16H,3,5H2,1H3,(H,14,17)(H,18,19)(H2,12,13,20)/t6-,9+/m1/s1.
What are the key properties of (2S,3R)-2-[3-(4-amino-2-oxopyrimidin-1-yl)propanoylamino]-3-hydroxybutanoic acid?
(2S,3R)-2-[3-(4-amino-2-oxopyrimidin-1-yl)propanoylamino]-3-hydroxybutanoic acid has a molecular weight of 284.27 g/mol, XLogP of -1.83, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-[3-(4-amino-2-oxopyrimidin-1-yl)propanoylamino]-3-hydroxybutanoic acid is sourced from PubChem (CID 101005574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).