(2R)-2-benzyl-3-[4-propoxy-3-[[(4-thiophen-2-ylbenzoyl)amino]methyl]phenyl]propanoic acid

C31H31NO4S — CID 56929501

IUPAC(2R)-2-benzyl-3-[4-propoxy-3-[[(4-thiophen-2-ylbenzoyl)amino]methyl]phenyl]propanoic acid
SMILESCCCOc1ccc(C[C@@H](Cc2ccccc2)C(=O)O)cc1CNC(=O)c1ccc(-c2cccs2)cc1
InChIInChI=1S/C31H31NO4S/c1-2-16-36-28-15-10-23(19-26(31(34)35)18-22-7-4-3-5-8-22)20-27(28)21-32-30(33)25-13-11-24(12-14-25)29-9-6-17-37-29/h3-15,17,20,26H,2,16,18-19,21H2,1H3,(H,32,33)(H,34,35)/t26-/m1/s1
InChIKeyCUZASPYQOLPJNO-AREMUKBSSA-N
MW513.66 g/mol
LogP6.62
Rot. Bonds12

About (2R)-2-benzyl-3-[4-propoxy-3-[[(4-thiophen-2-ylbenzoyl)amino]methyl]phenyl]propanoic acid

(2R)-2-benzyl-3-[4-propoxy-3-[[(4-thiophen-2-ylbenzoyl)amino]methyl]phenyl]propanoic acid (PubChem CID 56929501) has the molecular formula C31H31NO4S and a molecular weight of 513.66 g/mol. Its IUPAC name is (2R)-2-benzyl-3-[4-propoxy-3-[[(4-thiophen-2-ylbenzoyl)amino]methyl]phenyl]propanoic acid.

Molecular Properties

Compound Name(2R)-2-benzyl-3-[4-propoxy-3-[[(4-thiophen-2-ylbenzoyl)amino]methyl]phenyl]propanoic acid
PubChem CID56929501
Molecular FormulaC31H31NO4S
Molecular Weight513.66 g/mol
Exact Mass513.20
IUPAC Name(2R)-2-benzyl-3-[4-propoxy-3-[[(4-thiophen-2-ylbenzoyl)amino]methyl]phenyl]propanoic acid
SMILESCCCOc1ccc(C[C@@H](Cc2ccccc2)C(=O)O)cc1CNC(=O)c1ccc(-c2cccs2)cc1
InChIInChI=1S/C31H31NO4S/c1-2-16-36-28-15-10-23(19-26(31(34)35)18-22-7-4-3-5-8-22)20-27(28)21-32-30(33)25-13-11-24(12-14-25)29-9-6-17-37-29/h3-15,17,20,26H,2,16,18-19,21H2,1H3,(H,32,33)(H,34,35)/t26-/m1/s1
InChIKeyCUZASPYQOLPJNO-AREMUKBSSA-N
XLogP6.62
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.66
LogP ≤ 56.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2R)-2-benzyl-3-[4-propoxy-3-[[(4-thiophen-2-ylbenzoyl)amino]methyl]phenyl]propanoic acid with MolForge

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Related Compounds

AMTB hydrochloride
CID 16095383
N-(3-aminopropyl)-2-[(3-methylphenyl)methoxy]-N-[(thiophen-2-yl)methyl]benzamide
CID 16095384
Propionic acid, 3-(4-methoxyphenyl)-3-[(thiophene-2-carbonyl)amino]-
CID 3242317
trans-4-((4-(4-(Trifluoromethoxy)phenyl)thiophene-2-carboxamido)methyl)cyclohexanecarboxylic acid
CID 10387791
trans-4-((5-Fluoro-4-(4-(trifluoromethoxy)phenyl)thiophene-2-carboxamido)methyl)cyclohexanecarboxylic acid
CID 11487618
N,N-Diethyl-4-(spiro[chromene-2,4''-piperidine]-4-yl)thiophene-2-carboxamide
CID 44254060
2-(4-((4-(2''-Hydroxybiphenyl-4-yl)thiophene-2-carboxamido)methyl)phenyl)acetic acid
CID 54582221
(2R)-2-benzyl-3-[3-[[[4-(2-methylphenyl)benzoyl]amino]methyl]-4-propoxyphenyl]propanoic acid
CID 56929598
N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]-3-methylthiophene-2-carboxamide
CID 71499201
4-[(1S)-1-[[2-[(4-methoxyphenyl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carbonyl]amino]ethyl]benzoic acid
CID 138671692
11-[2-[(3-Methylthiophene-2-carbonyl)amino]ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid
CID 10094735
N-[(3-Methoxyphenyl)methyl]-8-methyl-4-oxo-4H-thieno[3,2-C]chromene-2-carboxamide
CID 16008888

Frequently Asked Questions

What is the IUPAC name of (2R)-2-benzyl-3-[4-propoxy-3-[[(4-thiophen-2-ylbenzoyl)amino]methyl]phenyl]propanoic acid?
The IUPAC name of (2R)-2-benzyl-3-[4-propoxy-3-[[(4-thiophen-2-ylbenzoyl)amino]methyl]phenyl]propanoic acid (CID 56929501) is (2R)-2-benzyl-3-[4-propoxy-3-[[(4-thiophen-2-ylbenzoyl)amino]methyl]phenyl]propanoic acid.
What is the SMILES notation for (2R)-2-benzyl-3-[4-propoxy-3-[[(4-thiophen-2-ylbenzoyl)amino]methyl]phenyl]propanoic acid?
The canonical SMILES for (2R)-2-benzyl-3-[4-propoxy-3-[[(4-thiophen-2-ylbenzoyl)amino]methyl]phenyl]propanoic acid is CCCOc1ccc(C[C@@H](Cc2ccccc2)C(=O)O)cc1CNC(=O)c1ccc(-c2cccs2)cc1.
What is the InChIKey of (2R)-2-benzyl-3-[4-propoxy-3-[[(4-thiophen-2-ylbenzoyl)amino]methyl]phenyl]propanoic acid?
The InChIKey is CUZASPYQOLPJNO-AREMUKBSSA-N. The full InChI is InChI=1S/C31H31NO4S/c1-2-16-36-28-15-10-23(19-26(31(34)35)18-22-7-4-3-5-8-22)20-27(28)21-32-30(33)25-13-11-24(12-14-25)29-9-6-17-37-29/h3-15,17,20,26H,2,16,18-19,21H2,1H3,(H,32,33)(H,34,35)/t26-/m1/s1.
What are the key properties of (2R)-2-benzyl-3-[4-propoxy-3-[[(4-thiophen-2-ylbenzoyl)amino]methyl]phenyl]propanoic acid?
(2R)-2-benzyl-3-[4-propoxy-3-[[(4-thiophen-2-ylbenzoyl)amino]methyl]phenyl]propanoic acid has a molecular weight of 513.66 g/mol, XLogP of 6.62, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-benzyl-3-[4-propoxy-3-[[(4-thiophen-2-ylbenzoyl)amino]methyl]phenyl]propanoic acid is sourced from PubChem (CID 56929501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).