(3R)-5-[[(2S,3S)-4-(3,4-dichlorophenyl)-3-(4-phenylphenyl)butan-2-yl]amino]-3-methyl-5-oxopentanoic acid

C28H29Cl2NO3 — CID 57205631

IUPAC(3R)-5-[[(2S,3S)-4-(3,4-dichlorophenyl)-3-(4-phenylphenyl)butan-2-yl]amino]-3-methyl-5-oxopentanoic acid
SMILESC[C@@H](CC(=O)O)CC(=O)N[C@@H](C)[C@@H](Cc1ccc(Cl)c(Cl)c1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C28H29Cl2NO3/c1-18(15-28(33)34)14-27(32)31-19(2)24(16-20-8-13-25(29)26(30)17-20)23-11-9-22(10-12-23)21-6-4-3-5-7-21/h3-13,17-19,24H,14-16H2,1-2H3,(H,31,32)(H,33,34)/t18-,19+,24-/m1/s1
InChIKeyYRTGRVHCJHMTFL-YDIMBITNSA-N
MW498.45 g/mol
LogP6.99
Rot. Bonds10

About (3R)-5-[[(2S,3S)-4-(3,4-dichlorophenyl)-3-(4-phenylphenyl)butan-2-yl]amino]-3-methyl-5-oxopentanoic acid

(3R)-5-[[(2S,3S)-4-(3,4-dichlorophenyl)-3-(4-phenylphenyl)butan-2-yl]amino]-3-methyl-5-oxopentanoic acid (PubChem CID 57205631) has the molecular formula C28H29Cl2NO3 and a molecular weight of 498.45 g/mol. Its IUPAC name is (3R)-5-[[(2S,3S)-4-(3,4-dichlorophenyl)-3-(4-phenylphenyl)butan-2-yl]amino]-3-methyl-5-oxopentanoic acid.

Molecular Properties

Compound Name(3R)-5-[[(2S,3S)-4-(3,4-dichlorophenyl)-3-(4-phenylphenyl)butan-2-yl]amino]-3-methyl-5-oxopentanoic acid
PubChem CID57205631
Molecular FormulaC28H29Cl2NO3
Molecular Weight498.45 g/mol
Exact Mass497.15
IUPAC Name(3R)-5-[[(2S,3S)-4-(3,4-dichlorophenyl)-3-(4-phenylphenyl)butan-2-yl]amino]-3-methyl-5-oxopentanoic acid
SMILESC[C@@H](CC(=O)O)CC(=O)N[C@@H](C)[C@@H](Cc1ccc(Cl)c(Cl)c1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C28H29Cl2NO3/c1-18(15-28(33)34)14-27(32)31-19(2)24(16-20-8-13-25(29)26(30)17-20)23-11-9-22(10-12-23)21-6-4-3-5-7-21/h3-13,17-19,24H,14-16H2,1-2H3,(H,31,32)(H,33,34)/t18-,19+,24-/m1/s1
InChIKeyYRTGRVHCJHMTFL-YDIMBITNSA-N
XLogP6.99
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.45
LogP ≤ 56.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[2-[[4-(3,4-dichlorophenyl)-3-(3-fluoro-4-phenylphenyl)butan-2-yl]amino]-2-oxoethyl]butanedioic acid
CID 19073585
5-[1-(3,4-dichlorophenyl)ethylamino]-3-methyl-5-oxopentanoic acid
CID 62965218
N-[(3R)-3,4-bis(4-chlorophenyl)butan-2-yl]-4-phenylbenzamide
CID 142818762
N-[3,4-bis(4-chlorophenyl)butan-2-yl]-3-methylbutanamide
CID 10237327
2-[2-[[4-(3-chlorophenyl)-3-(4-chlorophenyl)butan-2-yl]amino]-2-oxoethyl]butanedioic acid
CID 19073788
2-[2-[[4-(4-chlorophenyl)-3-[4-(2-methoxyphenyl)phenyl]butan-2-yl]amino]-2-oxoethyl]butanedioic acid
CID 19073771
(3S)-3-anilino-4-(3,4-dichlorophenyl)butanoic acid
CID 118438240
(3R)-5-(3,4-dichlorophenyl)-3-methyl-5-oxopentanoic acid
CID 26595905
2-[2-[[3-(4-chlorophenyl)-4-(4-methoxyphenyl)butan-2-yl]amino]-2-oxoethyl]butanedioic acid
CID 19073785
N-[3,4-bis(4-chlorophenyl)butan-2-yl]-3-(4-chlorophenyl)-2-methylpropanamide
CID 22270527
3-methyl-5-oxo-5-[4-(4-phenylphenyl)phenyl]pentanoic acid
CID 23276830
4-[4-(2-chlorophenyl)phenyl]-3-methylbutanoic acid
CID 82543182

Frequently Asked Questions

What is the IUPAC name of (3R)-5-[[(2S,3S)-4-(3,4-dichlorophenyl)-3-(4-phenylphenyl)butan-2-yl]amino]-3-methyl-5-oxopentanoic acid?
The IUPAC name of (3R)-5-[[(2S,3S)-4-(3,4-dichlorophenyl)-3-(4-phenylphenyl)butan-2-yl]amino]-3-methyl-5-oxopentanoic acid (CID 57205631) is (3R)-5-[[(2S,3S)-4-(3,4-dichlorophenyl)-3-(4-phenylphenyl)butan-2-yl]amino]-3-methyl-5-oxopentanoic acid.
What is the SMILES notation for (3R)-5-[[(2S,3S)-4-(3,4-dichlorophenyl)-3-(4-phenylphenyl)butan-2-yl]amino]-3-methyl-5-oxopentanoic acid?
The canonical SMILES for (3R)-5-[[(2S,3S)-4-(3,4-dichlorophenyl)-3-(4-phenylphenyl)butan-2-yl]amino]-3-methyl-5-oxopentanoic acid is C[C@@H](CC(=O)O)CC(=O)N[C@@H](C)[C@@H](Cc1ccc(Cl)c(Cl)c1)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of (3R)-5-[[(2S,3S)-4-(3,4-dichlorophenyl)-3-(4-phenylphenyl)butan-2-yl]amino]-3-methyl-5-oxopentanoic acid?
The InChIKey is YRTGRVHCJHMTFL-YDIMBITNSA-N. The full InChI is InChI=1S/C28H29Cl2NO3/c1-18(15-28(33)34)14-27(32)31-19(2)24(16-20-8-13-25(29)26(30)17-20)23-11-9-22(10-12-23)21-6-4-3-5-7-21/h3-13,17-19,24H,14-16H2,1-2H3,(H,31,32)(H,33,34)/t18-,19+,24-/m1/s1.
What are the key properties of (3R)-5-[[(2S,3S)-4-(3,4-dichlorophenyl)-3-(4-phenylphenyl)butan-2-yl]amino]-3-methyl-5-oxopentanoic acid?
(3R)-5-[[(2S,3S)-4-(3,4-dichlorophenyl)-3-(4-phenylphenyl)butan-2-yl]amino]-3-methyl-5-oxopentanoic acid has a molecular weight of 498.45 g/mol, XLogP of 6.99, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-5-[[(2S,3S)-4-(3,4-dichlorophenyl)-3-(4-phenylphenyl)butan-2-yl]amino]-3-methyl-5-oxopentanoic acid is sourced from PubChem (CID 57205631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).