2-[4-[(2S)-2-[[(2S)-2-methyl-3-(4-phenylphenyl)propanoyl]amino]-3-oxobutyl]phenoxy]acetic acid

C28H29NO5 — CID 170185772

IUPAC2-[4-[(2S)-2-[[(2S)-2-methyl-3-(4-phenylphenyl)propanoyl]amino]-3-oxobutyl]phenoxy]acetic acid
SMILESCC(=O)[C@H](Cc1ccc(OCC(=O)O)cc1)NC(=O)[C@@H](C)Cc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C28H29NO5/c1-19(16-21-8-12-24(13-9-21)23-6-4-3-5-7-23)28(33)29-26(20(2)30)17-22-10-14-25(15-11-22)34-18-27(31)32/h3-15,19,26H,16-18H2,1-2H3,(H,29,33)(H,31,32)/t19-,26-/m0/s1
InChIKeyHUWFIDZLBMLSSO-SIBVEZHUSA-N
MW459.54 g/mol
LogP4.31
Rot. Bonds11

About 2-[4-[(2S)-2-[[(2S)-2-methyl-3-(4-phenylphenyl)propanoyl]amino]-3-oxobutyl]phenoxy]acetic acid

2-[4-[(2S)-2-[[(2S)-2-methyl-3-(4-phenylphenyl)propanoyl]amino]-3-oxobutyl]phenoxy]acetic acid (PubChem CID 170185772) has the molecular formula C28H29NO5 and a molecular weight of 459.54 g/mol. Its IUPAC name is 2-[4-[(2S)-2-[[(2S)-2-methyl-3-(4-phenylphenyl)propanoyl]amino]-3-oxobutyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[(2S)-2-[[(2S)-2-methyl-3-(4-phenylphenyl)propanoyl]amino]-3-oxobutyl]phenoxy]acetic acid
PubChem CID170185772
Molecular FormulaC28H29NO5
Molecular Weight459.54 g/mol
Exact Mass459.20
IUPAC Name2-[4-[(2S)-2-[[(2S)-2-methyl-3-(4-phenylphenyl)propanoyl]amino]-3-oxobutyl]phenoxy]acetic acid
SMILESCC(=O)[C@H](Cc1ccc(OCC(=O)O)cc1)NC(=O)[C@@H](C)Cc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C28H29NO5/c1-19(16-21-8-12-24(13-9-21)23-6-4-3-5-7-23)28(33)29-26(20(2)30)17-22-10-14-25(15-11-22)34-18-27(31)32/h3-15,19,26H,16-18H2,1-2H3,(H,29,33)(H,31,32)/t19-,26-/m0/s1
InChIKeyHUWFIDZLBMLSSO-SIBVEZHUSA-N
XLogP4.31
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.54
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[4-[(2S)-2-[[(2S)-2-methyl-3-(4-phenylphenyl)propanoyl]amino]-3-oxobutyl]phenoxy]acetic acid with MolForge

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Related Compounds

2-[4-[(2S)-2-[[(2S)-2-acetamido-3-(4-phenylphenyl)propanoyl]amino]-3-amino-3-oxopropyl]phenoxy]acetic acid
CID 170422531
N-[(2R)-3-oxo-1-phenylbutan-2-yl]-2-(4-phenylmethoxyphenoxy)acetamide
CID 7950524
2-(4-acetylphenoxy)-N-[(2S)-3-oxo-1-phenylbutan-2-yl]acetamide
CID 7763916
2-(2-methylpropanoylamino)-3-(4-phenylphenyl)propanoic acid
CID 46842238
N-[6-(1-aminoethylideneamino)-2-oxohexan-3-yl]-2-methyl-3-(4-phenylphenyl)propanamide
CID 58871609
2-(4-fluorophenoxy)-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide
CID 7818065
2-methyl-N-(3-oxo-1-phenylbutan-2-yl)-3-phosphanylpropanamide;2-[(2-methyl-3-phosphanylpropanoyl)amino]-3-phenylpropanoic acid
CID 158368568
(3S)-3-(methylamino)-4-(4-phenylphenyl)butan-2-one
CID 59048252
2-[4-[(2S)-2-(methylamino)propyl]phenoxy]acetic acid
CID 10236117
2-[4-(3-chloropropoxy)phenyl]-N-(3-oxo-1-phenylbutan-2-yl)acetamide
CID 14171592
(2S)-2-[[(2S)-2-(methylamino)-3-(4-phenylphenyl)propanoyl]amino]-3-(4-phenylphenyl)propanoic acid
CID 175824879
(3S)-3-(methylamino)-4-(4-phenylmethoxyphenyl)butan-2-one
CID 58904369

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2S)-2-[[(2S)-2-methyl-3-(4-phenylphenyl)propanoyl]amino]-3-oxobutyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[(2S)-2-[[(2S)-2-methyl-3-(4-phenylphenyl)propanoyl]amino]-3-oxobutyl]phenoxy]acetic acid (CID 170185772) is 2-[4-[(2S)-2-[[(2S)-2-methyl-3-(4-phenylphenyl)propanoyl]amino]-3-oxobutyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[(2S)-2-[[(2S)-2-methyl-3-(4-phenylphenyl)propanoyl]amino]-3-oxobutyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[(2S)-2-[[(2S)-2-methyl-3-(4-phenylphenyl)propanoyl]amino]-3-oxobutyl]phenoxy]acetic acid is CC(=O)[C@H](Cc1ccc(OCC(=O)O)cc1)NC(=O)[C@@H](C)Cc1ccc(-c2ccccc2)cc1.
What is the InChIKey of 2-[4-[(2S)-2-[[(2S)-2-methyl-3-(4-phenylphenyl)propanoyl]amino]-3-oxobutyl]phenoxy]acetic acid?
The InChIKey is HUWFIDZLBMLSSO-SIBVEZHUSA-N. The full InChI is InChI=1S/C28H29NO5/c1-19(16-21-8-12-24(13-9-21)23-6-4-3-5-7-23)28(33)29-26(20(2)30)17-22-10-14-25(15-11-22)34-18-27(31)32/h3-15,19,26H,16-18H2,1-2H3,(H,29,33)(H,31,32)/t19-,26-/m0/s1.
What are the key properties of 2-[4-[(2S)-2-[[(2S)-2-methyl-3-(4-phenylphenyl)propanoyl]amino]-3-oxobutyl]phenoxy]acetic acid?
2-[4-[(2S)-2-[[(2S)-2-methyl-3-(4-phenylphenyl)propanoyl]amino]-3-oxobutyl]phenoxy]acetic acid has a molecular weight of 459.54 g/mol, XLogP of 4.31, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2S)-2-[[(2S)-2-methyl-3-(4-phenylphenyl)propanoyl]amino]-3-oxobutyl]phenoxy]acetic acid is sourced from PubChem (CID 170185772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).