(2S)-4-methyl-2-[methyl(2H-pyrimidin-1-ylmethoxycarbonyl)amino]pentanoic acid

C13H21N3O4 — CID 142635086

IUPAC(2S)-4-methyl-2-[methyl(2H-pyrimidin-1-ylmethoxycarbonyl)amino]pentanoic acid
SMILESCC(C)C[C@@H](C(=O)O)N(C)C(=O)OCN1C=CC=NC1
InChIInChI=1S/C13H21N3O4/c1-10(2)7-11(12(17)18)15(3)13(19)20-9-16-6-4-5-14-8-16/h4-6,10-11H,7-9H2,1-3H3,(H,17,18)/t11-/m0/s1
InChIKeyYSFPLNJMIREPCL-NSHDSACASA-N
MW283.33 g/mol
LogP1.37
Rot. Bonds6

About (2S)-4-methyl-2-[methyl(2H-pyrimidin-1-ylmethoxycarbonyl)amino]pentanoic acid

(2S)-4-methyl-2-[methyl(2H-pyrimidin-1-ylmethoxycarbonyl)amino]pentanoic acid (PubChem CID 142635086) has the molecular formula C13H21N3O4 and a molecular weight of 283.33 g/mol. Its IUPAC name is (2S)-4-methyl-2-[methyl(2H-pyrimidin-1-ylmethoxycarbonyl)amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-4-methyl-2-[methyl(2H-pyrimidin-1-ylmethoxycarbonyl)amino]pentanoic acid
PubChem CID142635086
Molecular FormulaC13H21N3O4
Molecular Weight283.33 g/mol
Exact Mass283.15
IUPAC Name(2S)-4-methyl-2-[methyl(2H-pyrimidin-1-ylmethoxycarbonyl)amino]pentanoic acid
SMILESCC(C)C[C@@H](C(=O)O)N(C)C(=O)OCN1C=CC=NC1
InChIInChI=1S/C13H21N3O4/c1-10(2)7-11(12(17)18)15(3)13(19)20-9-16-6-4-5-14-8-16/h4-6,10-11H,7-9H2,1-3H3,(H,17,18)/t11-/m0/s1
InChIKeyYSFPLNJMIREPCL-NSHDSACASA-N
XLogP1.37
TPSA82.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-Methyl-2-(2-oxopyrimidin-1-yl)butanoic acid
CID 69581589
(2S)-4-methyl-2-(2H-pyrimidin-1-ylmethoxycarbonylamino)pentanoic acid
CID 142635089
methyl (2S)-4-methyl-2-[methyl(2H-pyrimidin-1-ylmethoxycarbonyl)amino]pentanoate
CID 142635094
4-Methyl-2-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]pentanoic acid
CID 43170148
(2S)-4-methyl-2-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]pentanoic acid
CID 61136658
(2R)-4-methyl-2-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]pentanoic acid
CID 78975479
2-Cyclopropyl-2-(2-oxopyrimidin-1-yl)propanoic acid
CID 82237015
4-Methyl-2-(2-oxopyrimidin-1-yl)pentanoic acid
CID 84015609
2-(2-Oxopyrimidin-1-yl)-2-propylpentanoic acid
CID 93826743
2,4-Dimethyl-2-(2-oxopyrimidin-1-yl)pentanoic acid
CID 114987523
2-Methyl-2-(2-oxopyrimidin-1-yl)pentanoic acid
CID 114989456
2,5-Dimethyl-2-(2-oxopyrimidin-1-yl)hexanoic acid
CID 114990602

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methyl-2-[methyl(2H-pyrimidin-1-ylmethoxycarbonyl)amino]pentanoic acid?
The IUPAC name of (2S)-4-methyl-2-[methyl(2H-pyrimidin-1-ylmethoxycarbonyl)amino]pentanoic acid (CID 142635086) is (2S)-4-methyl-2-[methyl(2H-pyrimidin-1-ylmethoxycarbonyl)amino]pentanoic acid.
What is the SMILES notation for (2S)-4-methyl-2-[methyl(2H-pyrimidin-1-ylmethoxycarbonyl)amino]pentanoic acid?
The canonical SMILES for (2S)-4-methyl-2-[methyl(2H-pyrimidin-1-ylmethoxycarbonyl)amino]pentanoic acid is CC(C)C[C@@H](C(=O)O)N(C)C(=O)OCN1C=CC=NC1.
What is the InChIKey of (2S)-4-methyl-2-[methyl(2H-pyrimidin-1-ylmethoxycarbonyl)amino]pentanoic acid?
The InChIKey is YSFPLNJMIREPCL-NSHDSACASA-N. The full InChI is InChI=1S/C13H21N3O4/c1-10(2)7-11(12(17)18)15(3)13(19)20-9-16-6-4-5-14-8-16/h4-6,10-11H,7-9H2,1-3H3,(H,17,18)/t11-/m0/s1.
What are the key properties of (2S)-4-methyl-2-[methyl(2H-pyrimidin-1-ylmethoxycarbonyl)amino]pentanoic acid?
(2S)-4-methyl-2-[methyl(2H-pyrimidin-1-ylmethoxycarbonyl)amino]pentanoic acid has a molecular weight of 283.33 g/mol, XLogP of 1.37, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methyl-2-[methyl(2H-pyrimidin-1-ylmethoxycarbonyl)amino]pentanoic acid is sourced from PubChem (CID 142635086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).