(2S)-2-[[(2S)-2-[deuterio-(2-pyrazin-2-ylacetyl)amino]-3-methylbutanoyl]amino]pentanedioic acid

C16H22N4O6 — CID 172564708

IUPAC(2S)-2-[[(2S)-2-[deuterio-(2-pyrazin-2-ylacetyl)amino]-3-methylbutanoyl]amino]pentanedioic acid
SMILES[2H]N(C(=O)Cc1cnccn1)[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)O)C(C)C
InChIInChI=1S/C16H22N4O6/c1-9(2)14(20-12(21)7-10-8-17-5-6-18-10)15(24)19-11(16(25)26)3-4-13(22)23/h5-6,8-9,11,14H,3-4,7H2,1-2H3,(H,19,24)(H,20,21)(H,22,23)(H,25,26)/t11-,14-/m0/s1/i/hD
InChIKeySAUWLIAQGYOMKP-YJTZVOMLSA-N
MW367.38 g/mol
LogP-0.41
Rot. Bonds10

About (2S)-2-[[(2S)-2-[deuterio-(2-pyrazin-2-ylacetyl)amino]-3-methylbutanoyl]amino]pentanedioic acid

(2S)-2-[[(2S)-2-[deuterio-(2-pyrazin-2-ylacetyl)amino]-3-methylbutanoyl]amino]pentanedioic acid (PubChem CID 172564708) has the molecular formula C16H22N4O6 and a molecular weight of 367.38 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[deuterio-(2-pyrazin-2-ylacetyl)amino]-3-methylbutanoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[deuterio-(2-pyrazin-2-ylacetyl)amino]-3-methylbutanoyl]amino]pentanedioic acid
PubChem CID172564708
Molecular FormulaC16H22N4O6
Molecular Weight367.38 g/mol
Exact Mass367.16
IUPAC Name(2S)-2-[[(2S)-2-[deuterio-(2-pyrazin-2-ylacetyl)amino]-3-methylbutanoyl]amino]pentanedioic acid
SMILES[2H]N(C(=O)Cc1cnccn1)[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)O)C(C)C
InChIInChI=1S/C16H22N4O6/c1-9(2)14(20-12(21)7-10-8-17-5-6-18-10)15(24)19-11(16(25)26)3-4-13(22)23/h5-6,8-9,11,14H,3-4,7H2,1-2H3,(H,19,24)(H,20,21)(H,22,23)(H,25,26)/t11-,14-/m0/s1/i/hD
InChIKeySAUWLIAQGYOMKP-YJTZVOMLSA-N
XLogP-0.41
TPSA158.58 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.38
LogP ≤ 5-0.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[[(2S)-2-[deuterio-(2-pyrazin-2-ylacetyl)amino]-3-methylbutanoyl]amino]pentanedioic acid with MolForge

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Related Compounds

(2S)-2-[[(2S)-2-[deuterio-(2-methyl-2-pyridin-2-ylpropanoyl)amino]-3-methylbutanoyl]amino]pentanedioic acid
CID 172564757
2-[[3-methyl-2-(methylamino)butanoyl]amino]pentanedioic acid
CID 118551239
2-[[2-[[2-(2-aminopropanoylamino)-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]pentanedioic acid
CID 18240288
2-[[4-carboxy-2-(2-methylpropanoylamino)butanoyl]amino]pentanedioic acid
CID 140657577
(2S)-2-[[(2R)-2,3-dimethylbutanoyl]amino]pentanedioic acid
CID 176727519
2-[2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]propanoylamino]pentanedioic acid
CID 18492238
(2S)-2-[[(2S)-2-[deuterio-[2-methyl-2-(5,6,7,8-tetrahydronaphthalen-2-yl)propanoyl]amino]-3-methylbutanoyl]amino]pentanedioic acid
CID 172564839
2-[[2-[[3-hydroxy-2-[[3-(1H-imidazol-5-yl)-2-(methylamino)propanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]pentanedioic acid
CID 139351088
2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]pentanedioic acid
CID 18500530
2-[[2-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]pentanedioic acid
CID 18491419
(2S)-2-[[(2R)-2-hydroxypropanoyl]amino]pentanedioic acid
CID 170835683
(2S)-2-[[2-(aminomethyl)-3-methylbutanoyl]amino]pentanedioic acid
CID 65229065

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[deuterio-(2-pyrazin-2-ylacetyl)amino]-3-methylbutanoyl]amino]pentanedioic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[deuterio-(2-pyrazin-2-ylacetyl)amino]-3-methylbutanoyl]amino]pentanedioic acid (CID 172564708) is (2S)-2-[[(2S)-2-[deuterio-(2-pyrazin-2-ylacetyl)amino]-3-methylbutanoyl]amino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-[deuterio-(2-pyrazin-2-ylacetyl)amino]-3-methylbutanoyl]amino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[deuterio-(2-pyrazin-2-ylacetyl)amino]-3-methylbutanoyl]amino]pentanedioic acid is [2H]N(C(=O)Cc1cnccn1)[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-pyrazin-2-ylacetyl)amino]-3-methylbutanoyl]amino]pentanedioic acid?
The InChIKey is SAUWLIAQGYOMKP-YJTZVOMLSA-N. The full InChI is InChI=1S/C16H22N4O6/c1-9(2)14(20-12(21)7-10-8-17-5-6-18-10)15(24)19-11(16(25)26)3-4-13(22)23/h5-6,8-9,11,14H,3-4,7H2,1-2H3,(H,19,24)(H,20,21)(H,22,23)(H,25,26)/t11-,14-/m0/s1/i/hD.
What are the key properties of (2S)-2-[[(2S)-2-[deuterio-(2-pyrazin-2-ylacetyl)amino]-3-methylbutanoyl]amino]pentanedioic acid?
(2S)-2-[[(2S)-2-[deuterio-(2-pyrazin-2-ylacetyl)amino]-3-methylbutanoyl]amino]pentanedioic acid has a molecular weight of 367.38 g/mol, XLogP of -0.41, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[deuterio-(2-pyrazin-2-ylacetyl)amino]-3-methylbutanoyl]amino]pentanedioic acid is sourced from PubChem (CID 172564708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).