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

C13H20N4O4 — CID 101007425

IUPAC(2S,3S)-2-[3-(4-amino-2-oxopyrimidin-1-yl)propanoylamino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)CCn1ccc(N)nc1=O)C(=O)O
InChIInChI=1S/C13H20N4O4/c1-3-8(2)11(12(19)20)16-10(18)5-7-17-6-4-9(14)15-13(17)21/h4,6,8,11H,3,5,7H2,1-2H3,(H,16,18)(H,19,20)(H2,14,15,21)/t8-,11-/m0/s1
InChIKeyUOEDXDLDWUZICJ-KWQFWETISA-N
MW296.33 g/mol
LogP-0.17
Rot. Bonds7

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

(2S,3S)-2-[3-(4-amino-2-oxopyrimidin-1-yl)propanoylamino]-3-methylpentanoic acid (PubChem CID 101007425) has the molecular formula C13H20N4O4 and a molecular weight of 296.33 g/mol. Its IUPAC name is (2S,3S)-2-[3-(4-amino-2-oxopyrimidin-1-yl)propanoylamino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-[3-(4-amino-2-oxopyrimidin-1-yl)propanoylamino]-3-methylpentanoic acid
PubChem CID101007425
Molecular FormulaC13H20N4O4
Molecular Weight296.33 g/mol
Exact Mass296.15
IUPAC Name(2S,3S)-2-[3-(4-amino-2-oxopyrimidin-1-yl)propanoylamino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)CCn1ccc(N)nc1=O)C(=O)O
InChIInChI=1S/C13H20N4O4/c1-3-8(2)11(12(19)20)16-10(18)5-7-17-6-4-9(14)15-13(17)21/h4,6,8,11H,3,5,7H2,1-2H3,(H,16,18)(H,19,20)(H2,14,15,21)/t8-,11-/m0/s1
InChIKeyUOEDXDLDWUZICJ-KWQFWETISA-N
XLogP-0.17
TPSA127.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 5-0.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S,3S)-2-[3-(4-amino-2-oxopyrimidin-1-yl)propanoylamino]-3-methylpentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-6-amino-2-[2-(4-amino-2-oxopyrimidin-1-yl)propanoylamino]hexanoic acid
CID 91610677
(2S)-2-[3-(4-amino-2-oxopyrimidin-1-yl)propanoylamino]propanoic acid
CID 100972033
(2S)-6-amino-2-[3-(4-amino-2-oxopyrimidin-1-yl)propanoylamino]hexanoic acid
CID 139059715
2-[[4-(dimethylamino)-2H-pyrimidine-1-carbonyl]amino]-3-methylbutanoic acid
CID 152326399
2-[3-(6-amino-2-oxo-1H-pyrimidin-3-ium-3-yl)propanoylamino]-3-methylpentanoate
CID 5260147
2-[3-(6-amino-2-oxo-1H-pyrimidin-3-ium-3-yl)propanoylamino]-3-methylpentanoic acid
CID 5260148
3-Methyl-2-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]pentanoic acid
CID 43356432
(2S,3S)-3-methyl-2-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]pentanoic acid
CID 61136812
(2S)-3-methyl-2-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]pentanoic acid
CID 61172219
(2S)-2-[3-(4-amino-2-oxopyrimidin-1-yl)propanoylamino]pentanedioic acid
CID 101202246
(2S)-4-amino-2-[3-(4-amino-2-oxopyrimidin-1-yl)propanoylamino]-4-oxobutanoic acid
CID 101202248
(2S)-5-amino-2-[3-(4-amino-2-oxopyrimidin-1-yl)propanoylamino]-5-oxopentanoic acid
CID 101202249

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[3-(4-amino-2-oxopyrimidin-1-yl)propanoylamino]-3-methylpentanoic acid?
The IUPAC name of (2S,3S)-2-[3-(4-amino-2-oxopyrimidin-1-yl)propanoylamino]-3-methylpentanoic acid (CID 101007425) is (2S,3S)-2-[3-(4-amino-2-oxopyrimidin-1-yl)propanoylamino]-3-methylpentanoic acid.
What is the SMILES notation for (2S,3S)-2-[3-(4-amino-2-oxopyrimidin-1-yl)propanoylamino]-3-methylpentanoic acid?
The canonical SMILES for (2S,3S)-2-[3-(4-amino-2-oxopyrimidin-1-yl)propanoylamino]-3-methylpentanoic acid is CC[C@H](C)[C@H](NC(=O)CCn1ccc(N)nc1=O)C(=O)O.
What is the InChIKey of (2S,3S)-2-[3-(4-amino-2-oxopyrimidin-1-yl)propanoylamino]-3-methylpentanoic acid?
The InChIKey is UOEDXDLDWUZICJ-KWQFWETISA-N. The full InChI is InChI=1S/C13H20N4O4/c1-3-8(2)11(12(19)20)16-10(18)5-7-17-6-4-9(14)15-13(17)21/h4,6,8,11H,3,5,7H2,1-2H3,(H,16,18)(H,19,20)(H2,14,15,21)/t8-,11-/m0/s1.
What are the key properties of (2S,3S)-2-[3-(4-amino-2-oxopyrimidin-1-yl)propanoylamino]-3-methylpentanoic acid?
(2S,3S)-2-[3-(4-amino-2-oxopyrimidin-1-yl)propanoylamino]-3-methylpentanoic acid has a molecular weight of 296.33 g/mol, XLogP of -0.17, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[3-(4-amino-2-oxopyrimidin-1-yl)propanoylamino]-3-methylpentanoic acid is sourced from PubChem (CID 101007425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).