(2S,3S)-3-methyl-2-[[2-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetyl]amino]pentanoic acid

C15H20N4O4 — CID 119193774

IUPAC(2S,3S)-3-methyl-2-[[2-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetyl]amino]pentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)Cc1c(C)nc2cc[nH]n2c1=O)C(=O)O
InChIInChI=1S/C15H20N4O4/c1-4-8(2)13(15(22)23)18-12(20)7-10-9(3)17-11-5-6-16-19(11)14(10)21/h5-6,8,13,16H,4,7H2,1-3H3,(H,18,20)(H,22,23)/t8-,13-/m0/s1
InChIKeyJNGHLLFHRKURTQ-SDBXPKJASA-N
MW320.35 g/mol
LogP0.49
Rot. Bonds6

About (2S,3S)-3-methyl-2-[[2-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetyl]amino]pentanoic acid

(2S,3S)-3-methyl-2-[[2-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetyl]amino]pentanoic acid (PubChem CID 119193774) has the molecular formula C15H20N4O4 and a molecular weight of 320.35 g/mol. Its IUPAC name is (2S,3S)-3-methyl-2-[[2-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2S,3S)-3-methyl-2-[[2-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetyl]amino]pentanoic acid
PubChem CID119193774
Molecular FormulaC15H20N4O4
Molecular Weight320.35 g/mol
Exact Mass320.15
IUPAC Name(2S,3S)-3-methyl-2-[[2-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetyl]amino]pentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)Cc1c(C)nc2cc[nH]n2c1=O)C(=O)O
InChIInChI=1S/C15H20N4O4/c1-4-8(2)13(15(22)23)18-12(20)7-10-9(3)17-11-5-6-16-19(11)14(10)21/h5-6,8,13,16H,4,7H2,1-3H3,(H,18,20)(H,22,23)/t8-,13-/m0/s1
InChIKeyJNGHLLFHRKURTQ-SDBXPKJASA-N
XLogP0.49
TPSA116.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 50.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-{5-methyl-7-oxo-4H,7H-pyrazolo[1,5-a]pyrimidin-6-yl}-N-propylacetamido)acetic acid
CID 119204817
N-(1-hydroxy-3-methylpentan-2-yl)-3-(7-hydroxy-5-methylpyrazolo[1,5-a]pyrimidin-6-yl)propanamide
CID 91823101
N-((2S,3R)-1-hydroxy-3-methylpentan-2-yl)-3-(5-methyl-7-oxo-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl)propanamide
CID 100018644
N-(2-hydroxy-2,3-dimethylpentyl)-2-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetamide
CID 111463716
N-(2-hydroxy-2,5-dimethylhexyl)-2-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetamide
CID 111485511
N-(2-hydroxy-3-methylpentyl)-2-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetamide
CID 112295924
1-[[2-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetyl]amino]cyclohexane-1-carboxylic acid
CID 119115396
3-methyl-2-[[2-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetyl]amino]butanoic acid
CID 119169844
1-[2-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetyl]piperidine-2-carboxylic acid
CID 119175779
1-[[2-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetyl]amino]cyclopentane-1-carboxylic acid
CID 119176406
4-methyl-2-[[2-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetyl]amino]pentanoic acid
CID 119188028
2-[2-methoxyethyl-[2-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetyl]amino]acetic acid
CID 119188914

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-methyl-2-[[2-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetyl]amino]pentanoic acid?
The IUPAC name of (2S,3S)-3-methyl-2-[[2-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetyl]amino]pentanoic acid (CID 119193774) is (2S,3S)-3-methyl-2-[[2-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetyl]amino]pentanoic acid.
What is the SMILES notation for (2S,3S)-3-methyl-2-[[2-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetyl]amino]pentanoic acid?
The canonical SMILES for (2S,3S)-3-methyl-2-[[2-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetyl]amino]pentanoic acid is CC[C@H](C)[C@H](NC(=O)Cc1c(C)nc2cc[nH]n2c1=O)C(=O)O.
What is the InChIKey of (2S,3S)-3-methyl-2-[[2-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetyl]amino]pentanoic acid?
The InChIKey is JNGHLLFHRKURTQ-SDBXPKJASA-N. The full InChI is InChI=1S/C15H20N4O4/c1-4-8(2)13(15(22)23)18-12(20)7-10-9(3)17-11-5-6-16-19(11)14(10)21/h5-6,8,13,16H,4,7H2,1-3H3,(H,18,20)(H,22,23)/t8-,13-/m0/s1.
What are the key properties of (2S,3S)-3-methyl-2-[[2-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetyl]amino]pentanoic acid?
(2S,3S)-3-methyl-2-[[2-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetyl]amino]pentanoic acid has a molecular weight of 320.35 g/mol, XLogP of 0.49, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-methyl-2-[[2-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetyl]amino]pentanoic acid is sourced from PubChem (CID 119193774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).