(2S)-4-methyl-2-(2H-pyrimidin-1-ylmethoxycarbonylamino)pentanoic acid

C12H19N3O4 — CID 142635089

IUPAC(2S)-4-methyl-2-(2H-pyrimidin-1-ylmethoxycarbonylamino)pentanoic acid
SMILESCC(C)C[C@H](NC(=O)OCN1C=CC=NC1)C(=O)O
InChIInChI=1S/C12H19N3O4/c1-9(2)6-10(11(16)17)14-12(18)19-8-15-5-3-4-13-7-15/h3-5,9-10H,6-8H2,1-2H3,(H,14,18)(H,16,17)/t10-/m0/s1
InChIKeyRTROJUVOBHKHHW-JTQLQIEISA-N
MW269.30 g/mol
LogP1.03
Rot. Bonds6

About (2S)-4-methyl-2-(2H-pyrimidin-1-ylmethoxycarbonylamino)pentanoic acid

(2S)-4-methyl-2-(2H-pyrimidin-1-ylmethoxycarbonylamino)pentanoic acid (PubChem CID 142635089) has the molecular formula C12H19N3O4 and a molecular weight of 269.30 g/mol. Its IUPAC name is (2S)-4-methyl-2-(2H-pyrimidin-1-ylmethoxycarbonylamino)pentanoic acid.

Molecular Properties

Compound Name(2S)-4-methyl-2-(2H-pyrimidin-1-ylmethoxycarbonylamino)pentanoic acid
PubChem CID142635089
Molecular FormulaC12H19N3O4
Molecular Weight269.30 g/mol
Exact Mass269.14
IUPAC Name(2S)-4-methyl-2-(2H-pyrimidin-1-ylmethoxycarbonylamino)pentanoic acid
SMILESCC(C)C[C@H](NC(=O)OCN1C=CC=NC1)C(=O)O
InChIInChI=1S/C12H19N3O4/c1-9(2)6-10(11(16)17)14-12(18)19-8-15-5-3-4-13-7-15/h3-5,9-10H,6-8H2,1-2H3,(H,14,18)(H,16,17)/t10-/m0/s1
InChIKeyRTROJUVOBHKHHW-JTQLQIEISA-N
XLogP1.03
TPSA91.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-4-methyl-2-(2H-pyrimidin-1-ylmethoxycarbonylamino)pentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-4-methyl-2-[methyl(2H-pyrimidin-1-ylmethoxycarbonyl)amino]pentanoic acid
CID 142635086
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
3-Methyl-2-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]pentanoic acid
CID 43356432
Methyl 4-methyl-2-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]pentanoate
CID 43431552
2-Methyl-2-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]pentanoic acid
CID 43618689
(2S)-4-methyl-2-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]pentanoic acid
CID 61136658
(2S,3S)-3-methyl-2-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]pentanoic acid
CID 61136812
(2S)-3-methyl-2-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]pentanoic acid
CID 61172219
2-Cyclopropyl-2-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]acetic acid
CID 62694951
(2R)-4-methyl-2-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]pentanoic acid
CID 78975479
4-Methyl-3-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]pentanoic acid
CID 81979292

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methyl-2-(2H-pyrimidin-1-ylmethoxycarbonylamino)pentanoic acid?
The IUPAC name of (2S)-4-methyl-2-(2H-pyrimidin-1-ylmethoxycarbonylamino)pentanoic acid (CID 142635089) is (2S)-4-methyl-2-(2H-pyrimidin-1-ylmethoxycarbonylamino)pentanoic acid.
What is the SMILES notation for (2S)-4-methyl-2-(2H-pyrimidin-1-ylmethoxycarbonylamino)pentanoic acid?
The canonical SMILES for (2S)-4-methyl-2-(2H-pyrimidin-1-ylmethoxycarbonylamino)pentanoic acid is CC(C)C[C@H](NC(=O)OCN1C=CC=NC1)C(=O)O.
What is the InChIKey of (2S)-4-methyl-2-(2H-pyrimidin-1-ylmethoxycarbonylamino)pentanoic acid?
The InChIKey is RTROJUVOBHKHHW-JTQLQIEISA-N. The full InChI is InChI=1S/C12H19N3O4/c1-9(2)6-10(11(16)17)14-12(18)19-8-15-5-3-4-13-7-15/h3-5,9-10H,6-8H2,1-2H3,(H,14,18)(H,16,17)/t10-/m0/s1.
What are the key properties of (2S)-4-methyl-2-(2H-pyrimidin-1-ylmethoxycarbonylamino)pentanoic acid?
(2S)-4-methyl-2-(2H-pyrimidin-1-ylmethoxycarbonylamino)pentanoic acid has a molecular weight of 269.30 g/mol, XLogP of 1.03, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methyl-2-(2H-pyrimidin-1-ylmethoxycarbonylamino)pentanoic acid is sourced from PubChem (CID 142635089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).