(2S,3S)-3-methyl-2-[(5-methylpyrazin-2-yl)methylcarbamoylamino]pentanoic acid

C13H20N4O3 — CID 62840347

IUPAC(2S,3S)-3-methyl-2-[(5-methylpyrazin-2-yl)methylcarbamoylamino]pentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)NCc1cnc(C)cn1)C(=O)O
InChIInChI=1S/C13H20N4O3/c1-4-8(2)11(12(18)19)17-13(20)16-7-10-6-14-9(3)5-15-10/h5-6,8,11H,4,7H2,1-3H3,(H,18,19)(H2,16,17,20)/t8-,11-/m0/s1
InChIKeyNOTGVFJUUGCNAN-KWQFWETISA-N
MW280.33 g/mol
LogP1.08
Rot. Bonds6

About (2S,3S)-3-methyl-2-[(5-methylpyrazin-2-yl)methylcarbamoylamino]pentanoic acid

(2S,3S)-3-methyl-2-[(5-methylpyrazin-2-yl)methylcarbamoylamino]pentanoic acid (PubChem CID 62840347) has the molecular formula C13H20N4O3 and a molecular weight of 280.33 g/mol. Its IUPAC name is (2S,3S)-3-methyl-2-[(5-methylpyrazin-2-yl)methylcarbamoylamino]pentanoic acid.

Molecular Properties

Compound Name(2S,3S)-3-methyl-2-[(5-methylpyrazin-2-yl)methylcarbamoylamino]pentanoic acid
PubChem CID62840347
Molecular FormulaC13H20N4O3
Molecular Weight280.33 g/mol
Exact Mass280.15
IUPAC Name(2S,3S)-3-methyl-2-[(5-methylpyrazin-2-yl)methylcarbamoylamino]pentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)NCc1cnc(C)cn1)C(=O)O
InChIInChI=1S/C13H20N4O3/c1-4-8(2)11(12(18)19)17-13(20)16-7-10-6-14-9(3)5-15-10/h5-6,8,11H,4,7H2,1-3H3,(H,18,19)(H2,16,17,20)/t8-,11-/m0/s1
InChIKeyNOTGVFJUUGCNAN-KWQFWETISA-N
XLogP1.08
TPSA104.21 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 51.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,3S)-3-methyl-2-[(6-methyl-2-pyridinyl)methylcarbamoylamino]pentanoic acid
CID 62306858
3-methyl-2-(pyridin-2-ylmethylcarbamoylamino)pentanoic acid
CID 3373459
2-[[(5-methylpyrazin-2-yl)methylcarbamoylamino]methyl]pentanoic acid
CID 65221570
(2S)-3-methyl-2-[(3-methyl-4-pyridinyl)methylcarbamoylamino]pentanoic acid
CID 104941438
(2S,3S)-3-methyl-2-(pyridin-4-ylmethylcarbamoylamino)pentanoic acid
CID 61194205
ethyl N-[(5-methylpyrazin-2-yl)methyl]carbamate
CID 64592018
(2S)-3-methyl-2-[(6-methylpyridine-3-carbonyl)amino]pentanoic acid
CID 61173952
3-methyl-2-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoylamino]pentanoic acid
CID 106382853
3-methyl-2-(pyridin-3-ylmethylcarbamoylamino)pentanoic acid
CID 4544659
1-[[(5-methylpyrazin-2-yl)methylcarbamoylamino]methyl]cyclopropane-1-carboxylic acid
CID 115451594
(2S,3S)-2-[(2-ethylphenyl)methylcarbamoylamino]-3-methylpentanoic acid
CID 64696173
(2R)-3-methyl-2-[(6-methyl-3-pyridinyl)methylcarbamoylamino]butanoic acid
CID 79010063

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-methyl-2-[(5-methylpyrazin-2-yl)methylcarbamoylamino]pentanoic acid?
The IUPAC name of (2S,3S)-3-methyl-2-[(5-methylpyrazin-2-yl)methylcarbamoylamino]pentanoic acid (CID 62840347) is (2S,3S)-3-methyl-2-[(5-methylpyrazin-2-yl)methylcarbamoylamino]pentanoic acid.
What is the SMILES notation for (2S,3S)-3-methyl-2-[(5-methylpyrazin-2-yl)methylcarbamoylamino]pentanoic acid?
The canonical SMILES for (2S,3S)-3-methyl-2-[(5-methylpyrazin-2-yl)methylcarbamoylamino]pentanoic acid is CC[C@H](C)[C@H](NC(=O)NCc1cnc(C)cn1)C(=O)O.
What is the InChIKey of (2S,3S)-3-methyl-2-[(5-methylpyrazin-2-yl)methylcarbamoylamino]pentanoic acid?
The InChIKey is NOTGVFJUUGCNAN-KWQFWETISA-N. The full InChI is InChI=1S/C13H20N4O3/c1-4-8(2)11(12(18)19)17-13(20)16-7-10-6-14-9(3)5-15-10/h5-6,8,11H,4,7H2,1-3H3,(H,18,19)(H2,16,17,20)/t8-,11-/m0/s1.
What are the key properties of (2S,3S)-3-methyl-2-[(5-methylpyrazin-2-yl)methylcarbamoylamino]pentanoic acid?
(2S,3S)-3-methyl-2-[(5-methylpyrazin-2-yl)methylcarbamoylamino]pentanoic acid has a molecular weight of 280.33 g/mol, XLogP of 1.08, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-methyl-2-[(5-methylpyrazin-2-yl)methylcarbamoylamino]pentanoic acid is sourced from PubChem (CID 62840347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).