(2S)-3-methyl-2-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]butanoic acid

C11H15N3O4 — CID 61137869

IUPAC(2S)-3-methyl-2-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]butanoic acid
SMILESCC(C)[C@H](NC(=O)Cn1cccnc1=O)C(=O)O
InChIInChI=1S/C11H15N3O4/c1-7(2)9(10(16)17)13-8(15)6-14-5-3-4-12-11(14)18/h3-5,7,9H,6H2,1-2H3,(H,13,15)(H,16,17)/t9-/m0/s1
InChIKeyFTZDIAHBOSQYGI-VIFPVBQESA-N
MW253.26 g/mol
LogP-0.53
Rot. Bonds5

About (2S)-3-methyl-2-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]butanoic acid

(2S)-3-methyl-2-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]butanoic acid (PubChem CID 61137869) has the molecular formula C11H15N3O4 and a molecular weight of 253.26 g/mol. Its IUPAC name is (2S)-3-methyl-2-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]butanoic acid
PubChem CID61137869
Molecular FormulaC11H15N3O4
Molecular Weight253.26 g/mol
Exact Mass253.11
IUPAC Name(2S)-3-methyl-2-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]butanoic acid
SMILESCC(C)[C@H](NC(=O)Cn1cccnc1=O)C(=O)O
InChIInChI=1S/C11H15N3O4/c1-7(2)9(10(16)17)13-8(15)6-14-5-3-4-12-11(14)18/h3-5,7,9H,6H2,1-2H3,(H,13,15)(H,16,17)/t9-/m0/s1
InChIKeyFTZDIAHBOSQYGI-VIFPVBQESA-N
XLogP-0.53
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.26
LogP ≤ 5-0.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3,3,3-Trifluoro-2-methyl-2-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]propanoic acid
CID 79795650
3-Methyl-2-(2-oxopyrimidin-1-yl)butanoic acid
CID 69581589
3-methyl-2-(2H-pyrimidine-1-carbonylamino)butanoic acid
CID 149838915
Fermium;2-[2-(oxomethylamino)ethyl-[3-(2-oxopyrimidin-1-yl)propanoyl]amino]acetic acid
CID 166460116
4-Methyl-2-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]pentanoic acid
CID 43170148
3-Methyl-2-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]butanoic acid
CID 43170393
4-Methylsulfanyl-2-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]butanoic acid
CID 43353420
3-Hydroxy-2-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]butanoic acid
CID 43353680
2-[[2-(2-Oxopyrimidin-1-yl)acetyl]amino]acetic acid
CID 43354446
4-[[2-(2-Oxopyrimidin-1-yl)acetyl]amino]butanoic acid
CID 43355048
2-[[2-(2-Oxopyrimidin-1-yl)acetyl]amino]propanoic acid
CID 43355310
3-Methyl-2-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]pentanoic acid
CID 43356432

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]butanoic acid?
The IUPAC name of (2S)-3-methyl-2-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]butanoic acid (CID 61137869) is (2S)-3-methyl-2-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]butanoic acid is CC(C)[C@H](NC(=O)Cn1cccnc1=O)C(=O)O.
What is the InChIKey of (2S)-3-methyl-2-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]butanoic acid?
The InChIKey is FTZDIAHBOSQYGI-VIFPVBQESA-N. The full InChI is InChI=1S/C11H15N3O4/c1-7(2)9(10(16)17)13-8(15)6-14-5-3-4-12-11(14)18/h3-5,7,9H,6H2,1-2H3,(H,13,15)(H,16,17)/t9-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]butanoic acid?
(2S)-3-methyl-2-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]butanoic acid has a molecular weight of 253.26 g/mol, XLogP of -0.53, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]butanoic acid is sourced from PubChem (CID 61137869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).