(2S)-4-(3-carboxypropanoylamino)-5-[4-(2-methoxyphenyl)phenyl]-2-methylpentanoic acid

C23H27NO6 — CID 68752507

IUPAC(2S)-4-(3-carboxypropanoylamino)-5-[4-(2-methoxyphenyl)phenyl]-2-methylpentanoic acid
SMILESCOc1ccccc1-c1ccc(CC(C[C@H](C)C(=O)O)NC(=O)CCC(=O)O)cc1
InChIInChI=1S/C23H27NO6/c1-15(23(28)29)13-18(24-21(25)11-12-22(26)27)14-16-7-9-17(10-8-16)19-5-3-4-6-20(19)30-2/h3-10,15,18H,11-14H2,1-2H3,(H,24,25)(H,26,27)(H,28,29)/t15-,18?/m0/s1
InChIKeyZCWJGYURZOYRDN-BUSXIPJBSA-N
MW413.47 g/mol
LogP3.37
Rot. Bonds11

About (2S)-4-(3-carboxypropanoylamino)-5-[4-(2-methoxyphenyl)phenyl]-2-methylpentanoic acid

(2S)-4-(3-carboxypropanoylamino)-5-[4-(2-methoxyphenyl)phenyl]-2-methylpentanoic acid (PubChem CID 68752507) has the molecular formula C23H27NO6 and a molecular weight of 413.47 g/mol. Its IUPAC name is (2S)-4-(3-carboxypropanoylamino)-5-[4-(2-methoxyphenyl)phenyl]-2-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-4-(3-carboxypropanoylamino)-5-[4-(2-methoxyphenyl)phenyl]-2-methylpentanoic acid
PubChem CID68752507
Molecular FormulaC23H27NO6
Molecular Weight413.47 g/mol
Exact Mass413.18
IUPAC Name(2S)-4-(3-carboxypropanoylamino)-5-[4-(2-methoxyphenyl)phenyl]-2-methylpentanoic acid
SMILESCOc1ccccc1-c1ccc(CC(C[C@H](C)C(=O)O)NC(=O)CCC(=O)O)cc1
InChIInChI=1S/C23H27NO6/c1-15(23(28)29)13-18(24-21(25)11-12-22(26)27)14-16-7-9-17(10-8-16)19-5-3-4-6-20(19)30-2/h3-10,15,18H,11-14H2,1-2H3,(H,24,25)(H,26,27)(H,28,29)/t15-,18?/m0/s1
InChIKeyZCWJGYURZOYRDN-BUSXIPJBSA-N
XLogP3.37
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[(4S)-5-ethoxy-1-[4-(2-methoxyphenyl)phenyl]-4-methyl-5-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 68753820
(2R)-4-(3-carboxypropanoylamino)-2-methyl-5-(4-phenylphenyl)pentanoic acid
CID 59318462
3-[4-(2-methoxyphenyl)phenyl]-2-methylpropanoic acid
CID 70029206
4-[[(2S,4S)-5-ethoxy-4-methyl-5-oxo-1-(4-phenylphenyl)pentan-2-yl]amino]-4-oxobutanoic acid
CID 122172973
2-amino-2-(hydroxymethyl)propane-1,3-diol;4-[[(2S,4R)-6-methoxy-4-methyl-5-oxo-1-(4-phenylphenyl)hexan-2-yl]amino]-4-oxobutanoic acid
CID 167530057
(2R,4S)-4-[[4-[(1-ethoxy-4-methyl-1-oxopentan-2-yl)amino]-4-oxobutanoyl]amino]-2-methyl-5-(4-phenylphenyl)pentanoic acid
CID 139368417
4-(3-carboxypropanoylamino)-5-(4-cyclohexa-1,5-dien-1-ylphenyl)-2-methylpentanoic acid
CID 123239801
4-[[(2R)-1-carboxy-3-[4-(2-chlorophenyl)phenyl]propan-2-yl]amino]-4-oxobutanoic acid
CID 59607602
4-[[4-methyl-5-oxo-1-(4-phenylphenyl)-5-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]pentan-2-yl]amino]-4-oxobutanoic acid
CID 123188755
(2R,4R)-2-hydroxy-4-[[3-(2-methoxyphenyl)-1H-pyrazole-5-carbonyl]amino]-5-(4-phenylphenyl)pentanoic acid
CID 67969724
(2R)-4-[(3-carboxy-3-methylbutanoyl)amino]-2-methyl-5-(4-phenylphenyl)pentanoic acid
CID 126724250
(2S)-2-[[4-[[(2S,4R)-5-ethoxy-4-methyl-5-oxo-1-(4-phenylphenyl)pentan-2-yl]amino]-4-oxobutanoyl]amino]-4-methylpentanoic acid
CID 139368435

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(3-carboxypropanoylamino)-5-[4-(2-methoxyphenyl)phenyl]-2-methylpentanoic acid?
The IUPAC name of (2S)-4-(3-carboxypropanoylamino)-5-[4-(2-methoxyphenyl)phenyl]-2-methylpentanoic acid (CID 68752507) is (2S)-4-(3-carboxypropanoylamino)-5-[4-(2-methoxyphenyl)phenyl]-2-methylpentanoic acid.
What is the SMILES notation for (2S)-4-(3-carboxypropanoylamino)-5-[4-(2-methoxyphenyl)phenyl]-2-methylpentanoic acid?
The canonical SMILES for (2S)-4-(3-carboxypropanoylamino)-5-[4-(2-methoxyphenyl)phenyl]-2-methylpentanoic acid is COc1ccccc1-c1ccc(CC(C[C@H](C)C(=O)O)NC(=O)CCC(=O)O)cc1.
What is the InChIKey of (2S)-4-(3-carboxypropanoylamino)-5-[4-(2-methoxyphenyl)phenyl]-2-methylpentanoic acid?
The InChIKey is ZCWJGYURZOYRDN-BUSXIPJBSA-N. The full InChI is InChI=1S/C23H27NO6/c1-15(23(28)29)13-18(24-21(25)11-12-22(26)27)14-16-7-9-17(10-8-16)19-5-3-4-6-20(19)30-2/h3-10,15,18H,11-14H2,1-2H3,(H,24,25)(H,26,27)(H,28,29)/t15-,18?/m0/s1.
What are the key properties of (2S)-4-(3-carboxypropanoylamino)-5-[4-(2-methoxyphenyl)phenyl]-2-methylpentanoic acid?
(2S)-4-(3-carboxypropanoylamino)-5-[4-(2-methoxyphenyl)phenyl]-2-methylpentanoic acid has a molecular weight of 413.47 g/mol, XLogP of 3.37, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(3-carboxypropanoylamino)-5-[4-(2-methoxyphenyl)phenyl]-2-methylpentanoic acid is sourced from PubChem (CID 68752507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).