(2S)-4-methyl-2-[3-(4-methyl-6-oxo-2-pyridin-3-yl-1H-pyrimidin-5-yl)propanoylamino]pentanoic acid

C19H24N4O4 — CID 137010270

IUPAC(2S)-4-methyl-2-[3-(4-methyl-6-oxo-2-pyridin-3-yl-1H-pyrimidin-5-yl)propanoylamino]pentanoic acid
SMILESCc1nc(-c2cccnc2)[nH]c(=O)c1CCC(=O)N[C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C19H24N4O4/c1-11(2)9-15(19(26)27)22-16(24)7-6-14-12(3)21-17(23-18(14)25)13-5-4-8-20-10-13/h4-5,8,10-11,15H,6-7,9H2,1-3H3,(H,22,24)(H,26,27)(H,21,23,25)/t15-/m0/s1
InChIKeyWCCSOOXKXMGRFP-HNNXBMFYSA-N
MW372.43 g/mol
LogP1.69
Rot. Bonds8

About (2S)-4-methyl-2-[3-(4-methyl-6-oxo-2-pyridin-3-yl-1H-pyrimidin-5-yl)propanoylamino]pentanoic acid

(2S)-4-methyl-2-[3-(4-methyl-6-oxo-2-pyridin-3-yl-1H-pyrimidin-5-yl)propanoylamino]pentanoic acid (PubChem CID 137010270) has the molecular formula C19H24N4O4 and a molecular weight of 372.43 g/mol. Its IUPAC name is (2S)-4-methyl-2-[3-(4-methyl-6-oxo-2-pyridin-3-yl-1H-pyrimidin-5-yl)propanoylamino]pentanoic acid.

Molecular Properties

Compound Name(2S)-4-methyl-2-[3-(4-methyl-6-oxo-2-pyridin-3-yl-1H-pyrimidin-5-yl)propanoylamino]pentanoic acid
PubChem CID137010270
Molecular FormulaC19H24N4O4
Molecular Weight372.43 g/mol
Exact Mass372.18
IUPAC Name(2S)-4-methyl-2-[3-(4-methyl-6-oxo-2-pyridin-3-yl-1H-pyrimidin-5-yl)propanoylamino]pentanoic acid
SMILESCc1nc(-c2cccnc2)[nH]c(=O)c1CCC(=O)N[C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C19H24N4O4/c1-11(2)9-15(19(26)27)22-16(24)7-6-14-12(3)21-17(23-18(14)25)13-5-4-8-20-10-13/h4-5,8,10-11,15H,6-7,9H2,1-3H3,(H,22,24)(H,26,27)(H,21,23,25)/t15-/m0/s1
InChIKeyWCCSOOXKXMGRFP-HNNXBMFYSA-N
XLogP1.69
TPSA125.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.43
LogP ≤ 51.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-methyl-2-[3-(4-methyl-6-oxo-2-pyridin-3-yl-1H-pyrimidin-5-yl)propanoylamino]pentanoic acid?
The IUPAC name of (2S)-4-methyl-2-[3-(4-methyl-6-oxo-2-pyridin-3-yl-1H-pyrimidin-5-yl)propanoylamino]pentanoic acid (CID 137010270) is (2S)-4-methyl-2-[3-(4-methyl-6-oxo-2-pyridin-3-yl-1H-pyrimidin-5-yl)propanoylamino]pentanoic acid.
What is the SMILES notation for (2S)-4-methyl-2-[3-(4-methyl-6-oxo-2-pyridin-3-yl-1H-pyrimidin-5-yl)propanoylamino]pentanoic acid?
The canonical SMILES for (2S)-4-methyl-2-[3-(4-methyl-6-oxo-2-pyridin-3-yl-1H-pyrimidin-5-yl)propanoylamino]pentanoic acid is Cc1nc(-c2cccnc2)[nH]c(=O)c1CCC(=O)N[C@@H](CC(C)C)C(=O)O.
What is the InChIKey of (2S)-4-methyl-2-[3-(4-methyl-6-oxo-2-pyridin-3-yl-1H-pyrimidin-5-yl)propanoylamino]pentanoic acid?
The InChIKey is WCCSOOXKXMGRFP-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H24N4O4/c1-11(2)9-15(19(26)27)22-16(24)7-6-14-12(3)21-17(23-18(14)25)13-5-4-8-20-10-13/h4-5,8,10-11,15H,6-7,9H2,1-3H3,(H,22,24)(H,26,27)(H,21,23,25)/t15-/m0/s1.
What are the key properties of (2S)-4-methyl-2-[3-(4-methyl-6-oxo-2-pyridin-3-yl-1H-pyrimidin-5-yl)propanoylamino]pentanoic acid?
(2S)-4-methyl-2-[3-(4-methyl-6-oxo-2-pyridin-3-yl-1H-pyrimidin-5-yl)propanoylamino]pentanoic acid has a molecular weight of 372.43 g/mol, XLogP of 1.69, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methyl-2-[3-(4-methyl-6-oxo-2-pyridin-3-yl-1H-pyrimidin-5-yl)propanoylamino]pentanoic acid is sourced from PubChem (CID 137010270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).