(2S)-2-[[(2S)-2-[deuterio-(2-methyl-2-pyridin-2-ylpropanoyl)amino]-3-methylbutanoyl]amino]pentanedioic acid

C19H27N3O6 — CID 172564757

IUPAC(2S)-2-[[(2S)-2-[deuterio-(2-methyl-2-pyridin-2-ylpropanoyl)amino]-3-methylbutanoyl]amino]pentanedioic acid
SMILES[2H]N(C(=O)C(C)(C)c1ccccn1)[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)O)C(C)C
InChIInChI=1S/C19H27N3O6/c1-11(2)15(16(25)21-12(17(26)27)8-9-14(23)24)22-18(28)19(3,4)13-7-5-6-10-20-13/h5-7,10-12,15H,8-9H2,1-4H3,(H,21,25)(H,22,28)(H,23,24)(H,26,27)/t12-,15-/m0/s1/i/hD
InChIKeyJAWUBBBUSDVGTQ-ZSUCRSNCSA-N
MW394.45 g/mol
LogP0.93
Rot. Bonds10

About (2S)-2-[[(2S)-2-[deuterio-(2-methyl-2-pyridin-2-ylpropanoyl)amino]-3-methylbutanoyl]amino]pentanedioic acid

(2S)-2-[[(2S)-2-[deuterio-(2-methyl-2-pyridin-2-ylpropanoyl)amino]-3-methylbutanoyl]amino]pentanedioic acid (PubChem CID 172564757) has the molecular formula C19H27N3O6 and a molecular weight of 394.45 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[deuterio-(2-methyl-2-pyridin-2-ylpropanoyl)amino]-3-methylbutanoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[deuterio-(2-methyl-2-pyridin-2-ylpropanoyl)amino]-3-methylbutanoyl]amino]pentanedioic acid
PubChem CID172564757
Molecular FormulaC19H27N3O6
Molecular Weight394.45 g/mol
Exact Mass394.20
IUPAC Name(2S)-2-[[(2S)-2-[deuterio-(2-methyl-2-pyridin-2-ylpropanoyl)amino]-3-methylbutanoyl]amino]pentanedioic acid
SMILES[2H]N(C(=O)C(C)(C)c1ccccn1)[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)O)C(C)C
InChIInChI=1S/C19H27N3O6/c1-11(2)15(16(25)21-12(17(26)27)8-9-14(23)24)22-18(28)19(3,4)13-7-5-6-10-20-13/h5-7,10-12,15H,8-9H2,1-4H3,(H,21,25)(H,22,28)(H,23,24)(H,26,27)/t12-,15-/m0/s1/i/hD
InChIKeyJAWUBBBUSDVGTQ-ZSUCRSNCSA-N
XLogP0.93
TPSA145.69 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 50.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[[(2S)-2-[deuterio-(2-methyl-2-pyridin-2-ylpropanoyl)amino]-3-methylbutanoyl]amino]pentanedioic acid with MolForge

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Related Compounds

(2S)-2-[[(2S)-2-[deuterio-[2-methyl-2-(5,6,7,8-tetrahydronaphthalen-2-yl)propanoyl]amino]-3-methylbutanoyl]amino]pentanedioic acid
CID 172564839
(2S)-2-[[(2S)-2-[deuterio-(2-pyrazin-2-ylacetyl)amino]-3-methylbutanoyl]amino]pentanedioic acid
CID 172564708
2-[[3-methyl-2-(methylamino)butanoyl]amino]pentanedioic acid
CID 118551239
(2S)-2-(2-phenoxypropanoylamino)pentanedioic acid
CID 61152729
4-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylbutanoyl]amino]-5-[(1-carboxy-2-phenylethyl)amino]-5-oxopentanoic acid
CID 19941768
(2S)-2-[[(2R)-2,3-dimethylbutanoyl]amino]pentanedioic acid
CID 176727519
ethyl (2S)-5-amino-2-[[(2S)-2-[[2-(4-chlorophenyl)-2-methylpropanoyl]-deuterioamino]-3-methylbutanoyl]amino]-5-oxopentanoate
CID 172564878
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid
CID 22659922
4-methyl-4-pyridin-2-ylpentanoic acid
CID 10655411
4-[(2-amino-3-carboxypropanoyl)amino]-5-[[1-[(1-carboxy-2-phenylethyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 18248892
(2R)-2-[[(2S)-2-[[2-(4-chlorophenyl)-2-methylpropanoyl]amino]-2-phenylacetyl]amino]pentanedioic acid
CID 172564794
(2R)-2-[[(2S)-2-[[2-(4-chlorophenyl)-2-methylpropanoyl]amino]-3,3-dimethylbutanoyl]amino]pentanedioic acid
CID 172564728

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[deuterio-(2-methyl-2-pyridin-2-ylpropanoyl)amino]-3-methylbutanoyl]amino]pentanedioic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[deuterio-(2-methyl-2-pyridin-2-ylpropanoyl)amino]-3-methylbutanoyl]amino]pentanedioic acid (CID 172564757) is (2S)-2-[[(2S)-2-[deuterio-(2-methyl-2-pyridin-2-ylpropanoyl)amino]-3-methylbutanoyl]amino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-[deuterio-(2-methyl-2-pyridin-2-ylpropanoyl)amino]-3-methylbutanoyl]amino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[deuterio-(2-methyl-2-pyridin-2-ylpropanoyl)amino]-3-methylbutanoyl]amino]pentanedioic acid is [2H]N(C(=O)C(C)(C)c1ccccn1)[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)O)C(C)C.
What is the InChIKey of (2S)-2-[[(2S)-2-[deuterio-(2-methyl-2-pyridin-2-ylpropanoyl)amino]-3-methylbutanoyl]amino]pentanedioic acid?
The InChIKey is JAWUBBBUSDVGTQ-ZSUCRSNCSA-N. The full InChI is InChI=1S/C19H27N3O6/c1-11(2)15(16(25)21-12(17(26)27)8-9-14(23)24)22-18(28)19(3,4)13-7-5-6-10-20-13/h5-7,10-12,15H,8-9H2,1-4H3,(H,21,25)(H,22,28)(H,23,24)(H,26,27)/t12-,15-/m0/s1/i/hD.
What are the key properties of (2S)-2-[[(2S)-2-[deuterio-(2-methyl-2-pyridin-2-ylpropanoyl)amino]-3-methylbutanoyl]amino]pentanedioic acid?
(2S)-2-[[(2S)-2-[deuterio-(2-methyl-2-pyridin-2-ylpropanoyl)amino]-3-methylbutanoyl]amino]pentanedioic acid has a molecular weight of 394.45 g/mol, XLogP of 0.93, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[deuterio-(2-methyl-2-pyridin-2-ylpropanoyl)amino]-3-methylbutanoyl]amino]pentanedioic acid is sourced from PubChem (CID 172564757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).