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

C12H17N3O4 — CID 61136812

IUPAC(2S,3S)-3-methyl-2-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]pentanoic acid
SMILESCC[C@H](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-WPRPVWTQSA-N
MW267.28 g/mol
LogP-0.14
Rot. Bonds6

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

(2S,3S)-3-methyl-2-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]pentanoic acid (PubChem CID 61136812) has the molecular formula C12H17N3O4 and a molecular weight of 267.28 g/mol. Its IUPAC name is (2S,3S)-3-methyl-2-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2S,3S)-3-methyl-2-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]pentanoic acid
PubChem CID61136812
Molecular FormulaC12H17N3O4
Molecular Weight267.28 g/mol
Exact Mass267.12
IUPAC Name(2S,3S)-3-methyl-2-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]pentanoic acid
SMILESCC[C@H](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-WPRPVWTQSA-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

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

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Related Compounds

(2S)-4-methyl-2-(2H-pyrimidin-1-ylmethoxycarbonylamino)pentanoic acid
CID 142635089
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
6-[[2-(2-Oxopyrimidin-1-yl)acetyl]amino]hexanoic acid
CID 43170021
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
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
5-Amino-5-oxo-2-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]pentanoic acid
CID 43358661
1-[[2-(2-Oxopyrimidin-1-yl)acetyl]amino]cyclopentane-1-carboxylic acid
CID 43360222
2-Cyclopropyl-2-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]propanoic acid
CID 43360373
Methyl 4-methyl-2-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]pentanoate
CID 43431552

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-methyl-2-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]pentanoic acid?
The IUPAC name of (2S,3S)-3-methyl-2-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]pentanoic acid (CID 61136812) is (2S,3S)-3-methyl-2-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]pentanoic acid.
What is the SMILES notation for (2S,3S)-3-methyl-2-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]pentanoic acid?
The canonical SMILES for (2S,3S)-3-methyl-2-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]pentanoic acid is CC[C@H](C)[C@H](NC(=O)Cn1cccnc1=O)C(=O)O.
What is the InChIKey of (2S,3S)-3-methyl-2-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]pentanoic acid?
The InChIKey is XWIZJYQZYVHRLF-WPRPVWTQSA-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,3S)-3-methyl-2-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]pentanoic acid?
(2S,3S)-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,3S)-3-methyl-2-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]pentanoic acid is sourced from PubChem (CID 61136812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).