(4R)-4-[[(2S)-2-[[2-(4-chlorophenyl)-2-methylpropanoyl]amino]-3,3-dimethylbutanoyl]amino]-5-oxo-5-propan-2-yloxypentanoic acid

C24H35ClN2O6 — CID 172564867

IUPAC(4R)-4-[[(2S)-2-[[2-(4-chlorophenyl)-2-methylpropanoyl]amino]-3,3-dimethylbutanoyl]amino]-5-oxo-5-propan-2-yloxypentanoic acid
SMILESCC(C)OC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)C(C)(C)c1ccc(Cl)cc1)C(C)(C)C
InChIInChI=1S/C24H35ClN2O6/c1-14(2)33-21(31)17(12-13-18(28)29)26-20(30)19(23(3,4)5)27-22(32)24(6,7)15-8-10-16(25)11-9-15/h8-11,14,17,19H,12-13H2,1-7H3,(H,26,30)(H,27,32)(H,28,29)/t17-,19-/m1/s1
InChIKeyQWVNLQUPGHPADV-IEBWSBKVSA-N
MW483.01 g/mol
LogP3.45
Rot. Bonds10

About (4R)-4-[[(2S)-2-[[2-(4-chlorophenyl)-2-methylpropanoyl]amino]-3,3-dimethylbutanoyl]amino]-5-oxo-5-propan-2-yloxypentanoic acid

(4R)-4-[[(2S)-2-[[2-(4-chlorophenyl)-2-methylpropanoyl]amino]-3,3-dimethylbutanoyl]amino]-5-oxo-5-propan-2-yloxypentanoic acid (PubChem CID 172564867) has the molecular formula C24H35ClN2O6 and a molecular weight of 483.01 g/mol. Its IUPAC name is (4R)-4-[[(2S)-2-[[2-(4-chlorophenyl)-2-methylpropanoyl]amino]-3,3-dimethylbutanoyl]amino]-5-oxo-5-propan-2-yloxypentanoic acid.

Molecular Properties

Compound Name(4R)-4-[[(2S)-2-[[2-(4-chlorophenyl)-2-methylpropanoyl]amino]-3,3-dimethylbutanoyl]amino]-5-oxo-5-propan-2-yloxypentanoic acid
PubChem CID172564867
Molecular FormulaC24H35ClN2O6
Molecular Weight483.01 g/mol
Exact Mass482.22
IUPAC Name(4R)-4-[[(2S)-2-[[2-(4-chlorophenyl)-2-methylpropanoyl]amino]-3,3-dimethylbutanoyl]amino]-5-oxo-5-propan-2-yloxypentanoic acid
SMILESCC(C)OC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)C(C)(C)c1ccc(Cl)cc1)C(C)(C)C
InChIInChI=1S/C24H35ClN2O6/c1-14(2)33-21(31)17(12-13-18(28)29)26-20(30)19(23(3,4)5)27-22(32)24(6,7)15-8-10-16(25)11-9-15/h8-11,14,17,19H,12-13H2,1-7H3,(H,26,30)(H,27,32)(H,28,29)/t17-,19-/m1/s1
InChIKeyQWVNLQUPGHPADV-IEBWSBKVSA-N
XLogP3.45
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.01
LogP ≤ 53.45
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-ethoxy-5-oxopentanoic acid
CID 172564904
(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
(2R)-2-[[(2S)-2-[[2-(4-chlorophenyl)-2-methylpropanoyl]amino]-2-phenylacetyl]amino]pentanedioic acid
CID 172564794
5-oxo-5-propan-2-yloxy-4-[(2,2,2-trifluoroacetyl)amino]pentanoic acid
CID 14440518
ethyl (2S)-5-amino-2-[[(2S)-2-[[2-(4-chlorophenyl)-2-methylpropanoyl]-deuterioamino]-3-methylbutanoyl]amino]-5-oxopentanoate
CID 172564878
2-[[2-(4-chlorophenyl)-2-methylpropanoyl]amino]propanoic acid
CID 110466165
N-(1-amino-4-methylpentan-3-yl)-2-methyl-2-phenylpropanamide
CID 106356684
N-(2-amino-1-cyclopropylethyl)-2-(4-chlorophenyl)-2-methylpropanamide
CID 119612723
(2S)-2-[[(2S)-2-[[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]amino]propanoyl]amino]pentanedioic acid
CID 137469838
methyl 4-hydroxy-2-[(2-methyl-2-phenylpropanoyl)amino]butanoate
CID 171833084

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[[(2S)-2-[[2-(4-chlorophenyl)-2-methylpropanoyl]amino]-3,3-dimethylbutanoyl]amino]-5-oxo-5-propan-2-yloxypentanoic acid?
The IUPAC name of (4R)-4-[[(2S)-2-[[2-(4-chlorophenyl)-2-methylpropanoyl]amino]-3,3-dimethylbutanoyl]amino]-5-oxo-5-propan-2-yloxypentanoic acid (CID 172564867) is (4R)-4-[[(2S)-2-[[2-(4-chlorophenyl)-2-methylpropanoyl]amino]-3,3-dimethylbutanoyl]amino]-5-oxo-5-propan-2-yloxypentanoic acid.
What is the SMILES notation for (4R)-4-[[(2S)-2-[[2-(4-chlorophenyl)-2-methylpropanoyl]amino]-3,3-dimethylbutanoyl]amino]-5-oxo-5-propan-2-yloxypentanoic acid?
The canonical SMILES for (4R)-4-[[(2S)-2-[[2-(4-chlorophenyl)-2-methylpropanoyl]amino]-3,3-dimethylbutanoyl]amino]-5-oxo-5-propan-2-yloxypentanoic acid is CC(C)OC(=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-oxo-5-propan-2-yloxypentanoic acid?
The InChIKey is QWVNLQUPGHPADV-IEBWSBKVSA-N. The full InChI is InChI=1S/C24H35ClN2O6/c1-14(2)33-21(31)17(12-13-18(28)29)26-20(30)19(23(3,4)5)27-22(32)24(6,7)15-8-10-16(25)11-9-15/h8-11,14,17,19H,12-13H2,1-7H3,(H,26,30)(H,27,32)(H,28,29)/t17-,19-/m1/s1.
What are the key properties of (4R)-4-[[(2S)-2-[[2-(4-chlorophenyl)-2-methylpropanoyl]amino]-3,3-dimethylbutanoyl]amino]-5-oxo-5-propan-2-yloxypentanoic acid?
(4R)-4-[[(2S)-2-[[2-(4-chlorophenyl)-2-methylpropanoyl]amino]-3,3-dimethylbutanoyl]amino]-5-oxo-5-propan-2-yloxypentanoic acid has a molecular weight of 483.01 g/mol, XLogP of 3.45, 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-oxo-5-propan-2-yloxypentanoic acid is sourced from PubChem (CID 172564867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).