(4R)-4-[[(2S)-2-[[2-(4-chlorophenyl)-2-methylpropanoyl]amino]-3,3-dimethylbutanoyl]amino]-5-ethoxy-5-oxopentanoic acid

C23H33ClN2O6 — CID 172564904

IUPAC(4R)-4-[[(2S)-2-[[2-(4-chlorophenyl)-2-methylpropanoyl]amino]-3,3-dimethylbutanoyl]amino]-5-ethoxy-5-oxopentanoic acid
SMILESCCOC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)C(C)(C)c1ccc(Cl)cc1)C(C)(C)C
InChIInChI=1S/C23H33ClN2O6/c1-7-32-20(30)16(12-13-17(27)28)25-19(29)18(22(2,3)4)26-21(31)23(5,6)14-8-10-15(24)11-9-14/h8-11,16,18H,7,12-13H2,1-6H3,(H,25,29)(H,26,31)(H,27,28)/t16-,18-/m1/s1
InChIKeyCIPSHISDDWFNLO-SJLPKXTDSA-N
MW468.98 g/mol
LogP3.06
Rot. Bonds10

About (4R)-4-[[(2S)-2-[[2-(4-chlorophenyl)-2-methylpropanoyl]amino]-3,3-dimethylbutanoyl]amino]-5-ethoxy-5-oxopentanoic acid

(4R)-4-[[(2S)-2-[[2-(4-chlorophenyl)-2-methylpropanoyl]amino]-3,3-dimethylbutanoyl]amino]-5-ethoxy-5-oxopentanoic acid (PubChem CID 172564904) has the molecular formula C23H33ClN2O6 and a molecular weight of 468.98 g/mol. Its IUPAC name is (4R)-4-[[(2S)-2-[[2-(4-chlorophenyl)-2-methylpropanoyl]amino]-3,3-dimethylbutanoyl]amino]-5-ethoxy-5-oxopentanoic acid.

Molecular Properties

Compound Name(4R)-4-[[(2S)-2-[[2-(4-chlorophenyl)-2-methylpropanoyl]amino]-3,3-dimethylbutanoyl]amino]-5-ethoxy-5-oxopentanoic acid
PubChem CID172564904
Molecular FormulaC23H33ClN2O6
Molecular Weight468.98 g/mol
Exact Mass468.20
IUPAC Name(4R)-4-[[(2S)-2-[[2-(4-chlorophenyl)-2-methylpropanoyl]amino]-3,3-dimethylbutanoyl]amino]-5-ethoxy-5-oxopentanoic acid
SMILESCCOC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)C(C)(C)c1ccc(Cl)cc1)C(C)(C)C
InChIInChI=1S/C23H33ClN2O6/c1-7-32-20(30)16(12-13-17(27)28)25-19(29)18(22(2,3)4)26-21(31)23(5,6)14-8-10-15(24)11-9-14/h8-11,16,18H,7,12-13H2,1-6H3,(H,25,29)(H,26,31)(H,27,28)/t16-,18-/m1/s1
InChIKeyCIPSHISDDWFNLO-SJLPKXTDSA-N
XLogP3.06
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.98
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(4R)-4-[[(2S)-2-[[2-(4-chlorophenyl)-2-methylpropanoyl]amino]-3,3-dimethylbutanoyl]amino]-5-oxo-5-propan-2-yloxypentanoic acid
CID 172564867
(2R)-2-[[(2S)-2-[[2-(4-chlorophenyl)-2-methylpropanoyl]amino]-3,3-dimethylbutanoyl]amino]pentanedioic acid
CID 172564728
ethyl (2R)-2-[[(2S)-2-[[2-(4-chlorophenyl)-2-methylpropanoyl]amino]-3,3-dimethylbutanoyl]amino]-5-(methanesulfonamido)-5-oxopentanoate
CID 172564899
(2R)-2-[[(2S)-2-[[2-(4-chlorophenyl)-2-methylpropanoyl]amino]butanoyl]amino]pentanedioic acid
CID 172564762
ethyl (2S)-5-amino-2-[[(2S)-2-[[2-(4-chlorophenyl)-2-methylpropanoyl]-deuterioamino]-3-methylbutanoyl]amino]-5-oxopentanoate
CID 172564878
(2R)-2-[[(2S)-2-[[2-(4-chlorophenyl)-2-methylpropanoyl]amino]-2-phenylacetyl]amino]pentanedioic acid
CID 172564794
diethyl (2S)-2-[[(2S,3S)-2-[deuterio-[2-methyl-2-(4-methylphenyl)propanoyl]amino]-3-methylpentanoyl]amino]pentanedioate
CID 172564963
diethyl (2S)-2-[[(2S,3S)-2-[deuterio-[2-(4-fluorophenyl)-2-methylpropanoyl]amino]-3-methylpentanoyl]amino]pentanedioate
CID 172564945
(4S)-4-[(4-aminobenzoyl)amino]-5-ethoxy-5-oxopentanoic acid
CID 70628674
2-[[2-(4-chlorophenyl)-2-methylpropanoyl]amino]propanoic acid
CID 110466165
diethyl (2S)-2-[[(2S)-2-[(4-chlorophenyl)carbamoyl-deuterioamino]-3-methylbutanoyl]amino]pentanedioate
CID 172564966
4-anilino-5-ethoxy-5-oxopentanoic acid
CID 70498709

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[[(2S)-2-[[2-(4-chlorophenyl)-2-methylpropanoyl]amino]-3,3-dimethylbutanoyl]amino]-5-ethoxy-5-oxopentanoic acid?
The IUPAC name of (4R)-4-[[(2S)-2-[[2-(4-chlorophenyl)-2-methylpropanoyl]amino]-3,3-dimethylbutanoyl]amino]-5-ethoxy-5-oxopentanoic acid (CID 172564904) is (4R)-4-[[(2S)-2-[[2-(4-chlorophenyl)-2-methylpropanoyl]amino]-3,3-dimethylbutanoyl]amino]-5-ethoxy-5-oxopentanoic acid.
What is the SMILES notation for (4R)-4-[[(2S)-2-[[2-(4-chlorophenyl)-2-methylpropanoyl]amino]-3,3-dimethylbutanoyl]amino]-5-ethoxy-5-oxopentanoic acid?
The canonical SMILES for (4R)-4-[[(2S)-2-[[2-(4-chlorophenyl)-2-methylpropanoyl]amino]-3,3-dimethylbutanoyl]amino]-5-ethoxy-5-oxopentanoic acid is CCOC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)C(C)(C)c1ccc(Cl)cc1)C(C)(C)C.
What is the InChIKey of (4R)-4-[[(2S)-2-[[2-(4-chlorophenyl)-2-methylpropanoyl]amino]-3,3-dimethylbutanoyl]amino]-5-ethoxy-5-oxopentanoic acid?
The InChIKey is CIPSHISDDWFNLO-SJLPKXTDSA-N. The full InChI is InChI=1S/C23H33ClN2O6/c1-7-32-20(30)16(12-13-17(27)28)25-19(29)18(22(2,3)4)26-21(31)23(5,6)14-8-10-15(24)11-9-14/h8-11,16,18H,7,12-13H2,1-6H3,(H,25,29)(H,26,31)(H,27,28)/t16-,18-/m1/s1.
What are the key properties of (4R)-4-[[(2S)-2-[[2-(4-chlorophenyl)-2-methylpropanoyl]amino]-3,3-dimethylbutanoyl]amino]-5-ethoxy-5-oxopentanoic acid?
(4R)-4-[[(2S)-2-[[2-(4-chlorophenyl)-2-methylpropanoyl]amino]-3,3-dimethylbutanoyl]amino]-5-ethoxy-5-oxopentanoic acid has a molecular weight of 468.98 g/mol, XLogP of 3.06, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[[(2S)-2-[[2-(4-chlorophenyl)-2-methylpropanoyl]amino]-3,3-dimethylbutanoyl]amino]-5-ethoxy-5-oxopentanoic acid is sourced from PubChem (CID 172564904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).