(2S)-2-[[(2S)-2-[deuterio-[2-methyl-2-(5,6,7,8-tetrahydronaphthalen-2-yl)propanoyl]amino]-3-methylbutanoyl]amino]pentanedioic acid

C24H34N2O6 — CID 172564839

IUPAC(2S)-2-[[(2S)-2-[deuterio-[2-methyl-2-(5,6,7,8-tetrahydronaphthalen-2-yl)propanoyl]amino]-3-methylbutanoyl]amino]pentanedioic acid
SMILES[2H]N(C(=O)C(C)(C)c1ccc2c(c1)CCCC2)[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)O)C(C)C
InChIInChI=1S/C24H34N2O6/c1-14(2)20(21(29)25-18(22(30)31)11-12-19(27)28)26-23(32)24(3,4)17-10-9-15-7-5-6-8-16(15)13-17/h9-10,13-14,18,20H,5-8,11-12H2,1-4H3,(H,25,29)(H,26,32)(H,27,28)(H,30,31)/t18-,20-/m0/s1/i/hD
InChIKeyBZTIROKYTGARAZ-OXDVLXCTSA-N
MW447.55 g/mol
LogP2.42
Rot. Bonds10

About (2S)-2-[[(2S)-2-[deuterio-[2-methyl-2-(5,6,7,8-tetrahydronaphthalen-2-yl)propanoyl]amino]-3-methylbutanoyl]amino]pentanedioic acid

(2S)-2-[[(2S)-2-[deuterio-[2-methyl-2-(5,6,7,8-tetrahydronaphthalen-2-yl)propanoyl]amino]-3-methylbutanoyl]amino]pentanedioic acid (PubChem CID 172564839) has the molecular formula C24H34N2O6 and a molecular weight of 447.55 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[deuterio-[2-methyl-2-(5,6,7,8-tetrahydronaphthalen-2-yl)propanoyl]amino]-3-methylbutanoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[deuterio-[2-methyl-2-(5,6,7,8-tetrahydronaphthalen-2-yl)propanoyl]amino]-3-methylbutanoyl]amino]pentanedioic acid
PubChem CID172564839
Molecular FormulaC24H34N2O6
Molecular Weight447.55 g/mol
Exact Mass447.25
IUPAC Name(2S)-2-[[(2S)-2-[deuterio-[2-methyl-2-(5,6,7,8-tetrahydronaphthalen-2-yl)propanoyl]amino]-3-methylbutanoyl]amino]pentanedioic acid
SMILES[2H]N(C(=O)C(C)(C)c1ccc2c(c1)CCCC2)[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)O)C(C)C
InChIInChI=1S/C24H34N2O6/c1-14(2)20(21(29)25-18(22(30)31)11-12-19(27)28)26-23(32)24(3,4)17-10-9-15-7-5-6-8-16(15)13-17/h9-10,13-14,18,20H,5-8,11-12H2,1-4H3,(H,25,29)(H,26,32)(H,27,28)(H,30,31)/t18-,20-/m0/s1/i/hD
InChIKeyBZTIROKYTGARAZ-OXDVLXCTSA-N
XLogP2.42
TPSA132.80 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.55
LogP ≤ 52.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[[(2S)-2-[deuterio-[2-methyl-2-(5,6,7,8-tetrahydronaphthalen-2-yl)propanoyl]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
(2S)-2-[[4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoyl]amino]pentanedioic acid
CID 108795688
(2R)-2-[[(2S)-2-[[2-(4-chlorophenyl)-2-methylpropanoyl]amino]-3,3-dimethylbutanoyl]amino]pentanedioic acid
CID 172564728
ethyl (2S)-5-amino-2-[[(2S)-2-[[2-(4-chlorophenyl)-2-methylpropanoyl]-deuterioamino]-3-methylbutanoyl]amino]-5-oxopentanoate
CID 172564878
2-[[3-methyl-2-(methylamino)butanoyl]amino]pentanedioic acid
CID 118551239
(2R)-2-[[(2S)-2-[[2-(4-chlorophenyl)-2-methylpropanoyl]amino]butanoyl]amino]pentanedioic acid
CID 172564762
(2R)-2-[[(2S)-2-[[2-(4-chlorophenyl)-2-methylpropanoyl]amino]-2-phenylacetyl]amino]pentanedioic acid
CID 172564794
(2S)-2-[[(2S)-2-[deuterio-(2-pyrazin-2-ylacetyl)amino]-3-methylbutanoyl]amino]pentanedioic acid
CID 172564708
diethyl (2S)-2-[[(2S,3S)-2-[deuterio-[2-methyl-2-(4-methylphenyl)propanoyl]amino]-3-methylpentanoyl]amino]pentanedioate
CID 172564963
(2S)-2-[[(2R)-2,3-dimethylbutanoyl]amino]pentanedioic acid
CID 176727519
diethyl (2S)-2-[[(2S,3S)-2-[deuterio-[2-(4-fluorophenyl)-2-methylpropanoyl]amino]-3-methylpentanoyl]amino]pentanedioate
CID 172564945
(2S)-2-[[(2R)-2-hydroxypropanoyl]amino]pentanedioic acid
CID 170835683

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[deuterio-[2-methyl-2-(5,6,7,8-tetrahydronaphthalen-2-yl)propanoyl]amino]-3-methylbutanoyl]amino]pentanedioic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[deuterio-[2-methyl-2-(5,6,7,8-tetrahydronaphthalen-2-yl)propanoyl]amino]-3-methylbutanoyl]amino]pentanedioic acid (CID 172564839) is (2S)-2-[[(2S)-2-[deuterio-[2-methyl-2-(5,6,7,8-tetrahydronaphthalen-2-yl)propanoyl]amino]-3-methylbutanoyl]amino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-[deuterio-[2-methyl-2-(5,6,7,8-tetrahydronaphthalen-2-yl)propanoyl]amino]-3-methylbutanoyl]amino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[deuterio-[2-methyl-2-(5,6,7,8-tetrahydronaphthalen-2-yl)propanoyl]amino]-3-methylbutanoyl]amino]pentanedioic acid is [2H]N(C(=O)C(C)(C)c1ccc2c(c1)CCCC2)[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-(5,6,7,8-tetrahydronaphthalen-2-yl)propanoyl]amino]-3-methylbutanoyl]amino]pentanedioic acid?
The InChIKey is BZTIROKYTGARAZ-OXDVLXCTSA-N. The full InChI is InChI=1S/C24H34N2O6/c1-14(2)20(21(29)25-18(22(30)31)11-12-19(27)28)26-23(32)24(3,4)17-10-9-15-7-5-6-8-16(15)13-17/h9-10,13-14,18,20H,5-8,11-12H2,1-4H3,(H,25,29)(H,26,32)(H,27,28)(H,30,31)/t18-,20-/m0/s1/i/hD.
What are the key properties of (2S)-2-[[(2S)-2-[deuterio-[2-methyl-2-(5,6,7,8-tetrahydronaphthalen-2-yl)propanoyl]amino]-3-methylbutanoyl]amino]pentanedioic acid?
(2S)-2-[[(2S)-2-[deuterio-[2-methyl-2-(5,6,7,8-tetrahydronaphthalen-2-yl)propanoyl]amino]-3-methylbutanoyl]amino]pentanedioic acid has a molecular weight of 447.55 g/mol, XLogP of 2.42, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[deuterio-[2-methyl-2-(5,6,7,8-tetrahydronaphthalen-2-yl)propanoyl]amino]-3-methylbutanoyl]amino]pentanedioic acid is sourced from PubChem (CID 172564839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).