(2R)-2-[[(2S)-2-[[2-(4-chlorophenyl)-2-methylpropanoyl]amino]-2-phenylacetyl]amino]pentanedioic acid

C23H25ClN2O6 — CID 172564794

IUPAC(2R)-2-[[(2S)-2-[[2-(4-chlorophenyl)-2-methylpropanoyl]amino]-2-phenylacetyl]amino]pentanedioic acid
SMILESCC(C)(C(=O)N[C@H](C(=O)N[C@H](CCC(=O)O)C(=O)O)c1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C23H25ClN2O6/c1-23(2,15-8-10-16(24)11-9-15)22(32)26-19(14-6-4-3-5-7-14)20(29)25-17(21(30)31)12-13-18(27)28/h3-11,17,19H,12-13H2,1-2H3,(H,25,29)(H,26,32)(H,27,28)(H,30,31)/t17-,19+/m1/s1
InChIKeyBRYSYLGYELMFCE-MJGOQNOKSA-N
MW460.91 g/mol
LogP2.91
Rot. Bonds10

About (2R)-2-[[(2S)-2-[[2-(4-chlorophenyl)-2-methylpropanoyl]amino]-2-phenylacetyl]amino]pentanedioic acid

(2R)-2-[[(2S)-2-[[2-(4-chlorophenyl)-2-methylpropanoyl]amino]-2-phenylacetyl]amino]pentanedioic acid (PubChem CID 172564794) has the molecular formula C23H25ClN2O6 and a molecular weight of 460.91 g/mol. Its IUPAC name is (2R)-2-[[(2S)-2-[[2-(4-chlorophenyl)-2-methylpropanoyl]amino]-2-phenylacetyl]amino]pentanedioic acid.

Molecular Properties

Compound Name(2R)-2-[[(2S)-2-[[2-(4-chlorophenyl)-2-methylpropanoyl]amino]-2-phenylacetyl]amino]pentanedioic acid
PubChem CID172564794
Molecular FormulaC23H25ClN2O6
Molecular Weight460.91 g/mol
Exact Mass460.14
IUPAC Name(2R)-2-[[(2S)-2-[[2-(4-chlorophenyl)-2-methylpropanoyl]amino]-2-phenylacetyl]amino]pentanedioic acid
SMILESCC(C)(C(=O)N[C@H](C(=O)N[C@H](CCC(=O)O)C(=O)O)c1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C23H25ClN2O6/c1-23(2,15-8-10-16(24)11-9-15)22(32)26-19(14-6-4-3-5-7-14)20(29)25-17(21(30)31)12-13-18(27)28/h3-11,17,19H,12-13H2,1-2H3,(H,25,29)(H,26,32)(H,27,28)(H,30,31)/t17-,19+/m1/s1
InChIKeyBRYSYLGYELMFCE-MJGOQNOKSA-N
XLogP2.91
TPSA132.80 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.91
LogP ≤ 52.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(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]-3,3-dimethylbutanoyl]amino]pentanedioic acid
CID 172564728
(4R)-4-[[(2S)-2-[[2-(4-chlorophenyl)-2-methylpropanoyl]amino]-3,3-dimethylbutanoyl]amino]-5-ethoxy-5-oxopentanoic acid
CID 172564904
(4R)-4-[[(2S)-2-[[2-(4-chlorophenyl)-2-methylpropanoyl]amino]-3,3-dimethylbutanoyl]amino]-5-oxo-5-propan-2-yloxypentanoic acid
CID 172564867
(2S)-2-[[(2R)-2-(dodecanoylamino)-2-phenylacetyl]amino]pentanedioic acid
CID 69170847
2-[[2-(4-chlorophenyl)-2-methylpropanoyl]amino]propanoic acid
CID 110466165
(2S)-2-[[(2S)-2-[[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]amino]propanoyl]amino]pentanedioic acid
CID 137469838
3-methoxy-2-[(2-methyl-2-phenylpropanoyl)amino]propanoic acid
CID 81076781
(2S)-2-[[2-[[2-(4-chlorophenyl)-2-methylpropanoyl]amino]acetyl]amino]-4-methylpentanoic acid
CID 120694411
(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-(2-phenoxypropanoylamino)pentanedioic acid
CID 61152729
4-(2,2-dimethylbutanoylamino)-4-phenylbutanoic acid
CID 62680099

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2S)-2-[[2-(4-chlorophenyl)-2-methylpropanoyl]amino]-2-phenylacetyl]amino]pentanedioic acid?
The IUPAC name of (2R)-2-[[(2S)-2-[[2-(4-chlorophenyl)-2-methylpropanoyl]amino]-2-phenylacetyl]amino]pentanedioic acid (CID 172564794) is (2R)-2-[[(2S)-2-[[2-(4-chlorophenyl)-2-methylpropanoyl]amino]-2-phenylacetyl]amino]pentanedioic acid.
What is the SMILES notation for (2R)-2-[[(2S)-2-[[2-(4-chlorophenyl)-2-methylpropanoyl]amino]-2-phenylacetyl]amino]pentanedioic acid?
The canonical SMILES for (2R)-2-[[(2S)-2-[[2-(4-chlorophenyl)-2-methylpropanoyl]amino]-2-phenylacetyl]amino]pentanedioic acid is CC(C)(C(=O)N[C@H](C(=O)N[C@H](CCC(=O)O)C(=O)O)c1ccccc1)c1ccc(Cl)cc1.
What is the InChIKey of (2R)-2-[[(2S)-2-[[2-(4-chlorophenyl)-2-methylpropanoyl]amino]-2-phenylacetyl]amino]pentanedioic acid?
The InChIKey is BRYSYLGYELMFCE-MJGOQNOKSA-N. The full InChI is InChI=1S/C23H25ClN2O6/c1-23(2,15-8-10-16(24)11-9-15)22(32)26-19(14-6-4-3-5-7-14)20(29)25-17(21(30)31)12-13-18(27)28/h3-11,17,19H,12-13H2,1-2H3,(H,25,29)(H,26,32)(H,27,28)(H,30,31)/t17-,19+/m1/s1.
What are the key properties of (2R)-2-[[(2S)-2-[[2-(4-chlorophenyl)-2-methylpropanoyl]amino]-2-phenylacetyl]amino]pentanedioic acid?
(2R)-2-[[(2S)-2-[[2-(4-chlorophenyl)-2-methylpropanoyl]amino]-2-phenylacetyl]amino]pentanedioic acid has a molecular weight of 460.91 g/mol, XLogP of 2.91, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(2S)-2-[[2-(4-chlorophenyl)-2-methylpropanoyl]amino]-2-phenylacetyl]amino]pentanedioic acid is sourced from PubChem (CID 172564794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).