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

C12H17N3O4 — CID 61172219

IUPAC(2S)-3-methyl-2-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]pentanoic acid
SMILESCCC(C)[C@H](NC(=O)Cn1cccnc1=O)C(=O)O
InChIInChI=1S/C12H17N3O4/c1-3-8(2)10(11(17)18)14-9(16)7-15-6-4-5-13-12(15)19/h4-6,8,10H,3,7H2,1-2H3,(H,14,16)(H,17,18)/t8?,10-/m0/s1
InChIKeyXWIZJYQZYVHRLF-HTLJXXAVSA-N
MW267.28 g/mol
LogP-0.14
Rot. Bonds6

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

(2S)-3-methyl-2-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]pentanoic acid (PubChem CID 61172219) has the molecular formula C12H17N3O4 and a molecular weight of 267.28 g/mol. Its IUPAC name is (2S)-3-methyl-2-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]pentanoic acid
PubChem CID61172219
Molecular FormulaC12H17N3O4
Molecular Weight267.28 g/mol
Exact Mass267.12
IUPAC Name(2S)-3-methyl-2-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]pentanoic acid
SMILESCCC(C)[C@H](NC(=O)Cn1cccnc1=O)C(=O)O
InChIInChI=1S/C12H17N3O4/c1-3-8(2)10(11(17)18)14-9(16)7-15-6-4-5-13-12(15)19/h4-6,8,10H,3,7H2,1-2H3,(H,14,16)(H,17,18)/t8?,10-/m0/s1
InChIKeyXWIZJYQZYVHRLF-HTLJXXAVSA-N
XLogP-0.14
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 5-0.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]pentanoic acid?
The IUPAC name of (2S)-3-methyl-2-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]pentanoic acid (CID 61172219) is (2S)-3-methyl-2-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]pentanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]pentanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]pentanoic acid is CCC(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]pentanoic acid?
The InChIKey is XWIZJYQZYVHRLF-HTLJXXAVSA-N. The full InChI is InChI=1S/C12H17N3O4/c1-3-8(2)10(11(17)18)14-9(16)7-15-6-4-5-13-12(15)19/h4-6,8,10H,3,7H2,1-2H3,(H,14,16)(H,17,18)/t8?,10-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]pentanoic acid?
(2S)-3-methyl-2-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]pentanoic acid has a molecular weight of 267.28 g/mol, XLogP of -0.14, 6 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]pentanoic acid is sourced from PubChem (CID 61172219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).