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

C14H23N3O4 — CID 142635094

IUPACmethyl (2S)-4-methyl-2-[methyl(2H-pyrimidin-1-ylmethoxycarbonyl)amino]pentanoate
SMILESCOC(=O)[C@H](CC(C)C)N(C)C(=O)OCN1C=CC=NC1
InChIInChI=1S/C14H23N3O4/c1-11(2)8-12(13(18)20-4)16(3)14(19)21-10-17-7-5-6-15-9-17/h5-7,11-12H,8-10H2,1-4H3/t12-/m0/s1
InChIKeyFBQUWQNYGNGYJV-LBPRGKRZSA-N
MW297.35 g/mol
LogP1.46
Rot. Bonds6

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

methyl (2S)-4-methyl-2-[methyl(2H-pyrimidin-1-ylmethoxycarbonyl)amino]pentanoate (PubChem CID 142635094) has the molecular formula C14H23N3O4 and a molecular weight of 297.35 g/mol. Its IUPAC name is methyl (2S)-4-methyl-2-[methyl(2H-pyrimidin-1-ylmethoxycarbonyl)amino]pentanoate.

Molecular Properties

Compound Namemethyl (2S)-4-methyl-2-[methyl(2H-pyrimidin-1-ylmethoxycarbonyl)amino]pentanoate
PubChem CID142635094
Molecular FormulaC14H23N3O4
Molecular Weight297.35 g/mol
Exact Mass297.17
IUPAC Namemethyl (2S)-4-methyl-2-[methyl(2H-pyrimidin-1-ylmethoxycarbonyl)amino]pentanoate
SMILESCOC(=O)[C@H](CC(C)C)N(C)C(=O)OCN1C=CC=NC1
InChIInChI=1S/C14H23N3O4/c1-11(2)8-12(13(18)20-4)16(3)14(19)21-10-17-7-5-6-15-9-17/h5-7,11-12H,8-10H2,1-4H3/t12-/m0/s1
InChIKeyFBQUWQNYGNGYJV-LBPRGKRZSA-N
XLogP1.46
TPSA71.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-4-methyl-2-[methyl(2H-pyrimidin-1-ylmethoxycarbonyl)amino]pentanoic acid
CID 142635086
(2S)-4-methyl-2-(2H-pyrimidin-1-ylmethoxycarbonylamino)pentanoic acid
CID 142635089
Methyl 4-methyl-2-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]pentanoate
CID 43431552
Methyl 2-methyl-2-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]pentanoate
CID 43623952
4-Methyl-2-(2-oxopyrimidin-1-yl)pentanoic acid
CID 84015609
2,4-Dimethyl-2-(2-oxopyrimidin-1-yl)pentanoic acid
CID 114987523

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-4-methyl-2-[methyl(2H-pyrimidin-1-ylmethoxycarbonyl)amino]pentanoate?
The IUPAC name of methyl (2S)-4-methyl-2-[methyl(2H-pyrimidin-1-ylmethoxycarbonyl)amino]pentanoate (CID 142635094) is methyl (2S)-4-methyl-2-[methyl(2H-pyrimidin-1-ylmethoxycarbonyl)amino]pentanoate.
What is the SMILES notation for methyl (2S)-4-methyl-2-[methyl(2H-pyrimidin-1-ylmethoxycarbonyl)amino]pentanoate?
The canonical SMILES for methyl (2S)-4-methyl-2-[methyl(2H-pyrimidin-1-ylmethoxycarbonyl)amino]pentanoate is COC(=O)[C@H](CC(C)C)N(C)C(=O)OCN1C=CC=NC1.
What is the InChIKey of methyl (2S)-4-methyl-2-[methyl(2H-pyrimidin-1-ylmethoxycarbonyl)amino]pentanoate?
The InChIKey is FBQUWQNYGNGYJV-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H23N3O4/c1-11(2)8-12(13(18)20-4)16(3)14(19)21-10-17-7-5-6-15-9-17/h5-7,11-12H,8-10H2,1-4H3/t12-/m0/s1.
What are the key properties of methyl (2S)-4-methyl-2-[methyl(2H-pyrimidin-1-ylmethoxycarbonyl)amino]pentanoate?
methyl (2S)-4-methyl-2-[methyl(2H-pyrimidin-1-ylmethoxycarbonyl)amino]pentanoate has a molecular weight of 297.35 g/mol, XLogP of 1.46, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-4-methyl-2-[methyl(2H-pyrimidin-1-ylmethoxycarbonyl)amino]pentanoate is sourced from PubChem (CID 142635094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).