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

C19H25ClN2O6 — CID 172564762

IUPAC(2R)-2-[[(2S)-2-[[2-(4-chlorophenyl)-2-methylpropanoyl]amino]butanoyl]amino]pentanedioic acid
SMILESCC[C@H](NC(=O)C(C)(C)c1ccc(Cl)cc1)C(=O)N[C@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C19H25ClN2O6/c1-4-13(16(25)21-14(17(26)27)9-10-15(23)24)22-18(28)19(2,3)11-5-7-12(20)8-6-11/h5-8,13-14H,4,9-10H2,1-3H3,(H,21,25)(H,22,28)(H,23,24)(H,26,27)/t13-,14+/m0/s1
InChIKeyIUVLHXVCUVKVLC-UONOGXRCSA-N
MW412.87 g/mol
LogP1.95
Rot. Bonds10

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

(2R)-2-[[(2S)-2-[[2-(4-chlorophenyl)-2-methylpropanoyl]amino]butanoyl]amino]pentanedioic acid (PubChem CID 172564762) has the molecular formula C19H25ClN2O6 and a molecular weight of 412.87 g/mol. Its IUPAC name is (2R)-2-[[(2S)-2-[[2-(4-chlorophenyl)-2-methylpropanoyl]amino]butanoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name(2R)-2-[[(2S)-2-[[2-(4-chlorophenyl)-2-methylpropanoyl]amino]butanoyl]amino]pentanedioic acid
PubChem CID172564762
Molecular FormulaC19H25ClN2O6
Molecular Weight412.87 g/mol
Exact Mass412.14
IUPAC Name(2R)-2-[[(2S)-2-[[2-(4-chlorophenyl)-2-methylpropanoyl]amino]butanoyl]amino]pentanedioic acid
SMILESCC[C@H](NC(=O)C(C)(C)c1ccc(Cl)cc1)C(=O)N[C@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C19H25ClN2O6/c1-4-13(16(25)21-14(17(26)27)9-10-15(23)24)22-18(28)19(2,3)11-5-7-12(20)8-6-11/h5-8,13-14H,4,9-10H2,1-3H3,(H,21,25)(H,22,28)(H,23,24)(H,26,27)/t13-,14+/m0/s1
InChIKeyIUVLHXVCUVKVLC-UONOGXRCSA-N
XLogP1.95
TPSA132.80 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.87
LogP ≤ 51.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[[(2S)-2-[[2-(4-chlorophenyl)-2-methylpropanoyl]amino]-3,3-dimethylbutanoyl]amino]pentanedioic acid
CID 172564728
(2R)-2-[[(2S)-2-[[2-(4-chlorophenyl)-2-methylpropanoyl]amino]-2-phenylacetyl]amino]pentanedioic acid
CID 172564794
(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
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
(2S)-2-[[2-[[2-(4-chlorophenyl)-2-methylpropanoyl]amino]acetyl]amino]-4-methylpentanoic acid
CID 120694411
3-[[2-(4-chlorophenyl)-2-methylpropanoyl]-methylamino]propanoic acid
CID 119233245
2-[[2-(4-aminophenyl)-2-methylpropanoyl]amino]-4-methoxybutanoic acid
CID 80555164
(2R)-2-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]pentanoic acid
CID 107562859
3-methoxy-2-[(2-methyl-2-phenylpropanoyl)amino]propanoic acid
CID 81076781
(2R)-2-[[2-(4-aminophenyl)-2-methylpropanoyl]amino]-3-hydroxypropanoic acid
CID 80751613

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2S)-2-[[2-(4-chlorophenyl)-2-methylpropanoyl]amino]butanoyl]amino]pentanedioic acid?
The IUPAC name of (2R)-2-[[(2S)-2-[[2-(4-chlorophenyl)-2-methylpropanoyl]amino]butanoyl]amino]pentanedioic acid (CID 172564762) is (2R)-2-[[(2S)-2-[[2-(4-chlorophenyl)-2-methylpropanoyl]amino]butanoyl]amino]pentanedioic acid.
What is the SMILES notation for (2R)-2-[[(2S)-2-[[2-(4-chlorophenyl)-2-methylpropanoyl]amino]butanoyl]amino]pentanedioic acid?
The canonical SMILES for (2R)-2-[[(2S)-2-[[2-(4-chlorophenyl)-2-methylpropanoyl]amino]butanoyl]amino]pentanedioic acid is CC[C@H](NC(=O)C(C)(C)c1ccc(Cl)cc1)C(=O)N[C@H](CCC(=O)O)C(=O)O.
What is the InChIKey of (2R)-2-[[(2S)-2-[[2-(4-chlorophenyl)-2-methylpropanoyl]amino]butanoyl]amino]pentanedioic acid?
The InChIKey is IUVLHXVCUVKVLC-UONOGXRCSA-N. The full InChI is InChI=1S/C19H25ClN2O6/c1-4-13(16(25)21-14(17(26)27)9-10-15(23)24)22-18(28)19(2,3)11-5-7-12(20)8-6-11/h5-8,13-14H,4,9-10H2,1-3H3,(H,21,25)(H,22,28)(H,23,24)(H,26,27)/t13-,14+/m0/s1.
What are the key properties of (2R)-2-[[(2S)-2-[[2-(4-chlorophenyl)-2-methylpropanoyl]amino]butanoyl]amino]pentanedioic acid?
(2R)-2-[[(2S)-2-[[2-(4-chlorophenyl)-2-methylpropanoyl]amino]butanoyl]amino]pentanedioic acid has a molecular weight of 412.87 g/mol, XLogP of 1.95, 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]butanoyl]amino]pentanedioic acid is sourced from PubChem (CID 172564762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).