3-[[(1S)-1-carboxy-2-phenylethyl]carbamoylamino]-5-(3-phenylphenyl)thiophene-2-carboxylic acid

C27H22N2O5S — CID 118732852

IUPAC3-[[(1S)-1-carboxy-2-phenylethyl]carbamoylamino]-5-(3-phenylphenyl)thiophene-2-carboxylic acid
SMILESO=C(Nc1cc(-c2cccc(-c3ccccc3)c2)sc1C(=O)O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C27H22N2O5S/c30-25(31)22(14-17-8-3-1-4-9-17)29-27(34)28-21-16-23(35-24(21)26(32)33)20-13-7-12-19(15-20)18-10-5-2-6-11-18/h1-13,15-16,22H,14H2,(H,30,31)(H,32,33)(H2,28,29,34)/t22-/m0/s1
InChIKeyMFGKWRFPCVQFPI-QFIPXVFZSA-N
MW486.55 g/mol
LogP5.60
Rot. Bonds8

About 3-[[(1S)-1-carboxy-2-phenylethyl]carbamoylamino]-5-(3-phenylphenyl)thiophene-2-carboxylic acid

3-[[(1S)-1-carboxy-2-phenylethyl]carbamoylamino]-5-(3-phenylphenyl)thiophene-2-carboxylic acid (PubChem CID 118732852) has the molecular formula C27H22N2O5S and a molecular weight of 486.55 g/mol. Its IUPAC name is 3-[[(1S)-1-carboxy-2-phenylethyl]carbamoylamino]-5-(3-phenylphenyl)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[[(1S)-1-carboxy-2-phenylethyl]carbamoylamino]-5-(3-phenylphenyl)thiophene-2-carboxylic acid
PubChem CID118732852
Molecular FormulaC27H22N2O5S
Molecular Weight486.55 g/mol
Exact Mass486.12
IUPAC Name3-[[(1S)-1-carboxy-2-phenylethyl]carbamoylamino]-5-(3-phenylphenyl)thiophene-2-carboxylic acid
SMILESO=C(Nc1cc(-c2cccc(-c3ccccc3)c2)sc1C(=O)O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C27H22N2O5S/c30-25(31)22(14-17-8-3-1-4-9-17)29-27(34)28-21-16-23(35-24(21)26(32)33)20-13-7-12-19(15-20)18-10-5-2-6-11-18/h1-13,15-16,22H,14H2,(H,30,31)(H,32,33)(H2,28,29,34)/t22-/m0/s1
InChIKeyMFGKWRFPCVQFPI-QFIPXVFZSA-N
XLogP5.60
TPSA115.73 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.55
LogP ≤ 55.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(1-carboxy-2-phenylethyl)carbamoylamino]benzoic acid
CID 3763107
3-[[(1S)-3-amino-1-carboxy-3-oxopropyl]carbamoylamino]-5-(4-methoxyphenyl)thiophene-2-carboxylic acid
CID 118732843
(2R)-3-phenyl-2-(phenylcarbamoylamino)propanoic acid
CID 676399
(2S)-2-[(4-bromo-2-methylphenyl)carbamoylamino]-3-phenylpropanoic acid
CID 71569333
2-[(5-chloro-2-methylphenyl)carbamoylamino]-3-phenylpropanoic acid
CID 3810031
2-[(3,5-dichlorophenyl)carbamoylamino]-3-phenylpropanoic acid
CID 4032418
(2S)-2-[(3-acetylphenyl)carbamoylamino]-3-phenylpropanoic acid
CID 941056
2-[(3,5-dimethoxyphenyl)carbamoylamino]-3-phenylpropanoic acid
CID 5126450
3-[(2,6-difluorobenzoyl)amino]-5-phenylthiophene-2-carboxylic acid
CID 23602083
(2S)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoylamino]-3-phenylpropanoic acid
CID 104873963
(2S)-2-[(4-iodophenyl)carbamoylamino]-3-phenylpropanoic acid
CID 90386865
(2S)-2-[(3,4-dimethylphenyl)carbamoylamino]-3-phenylpropanoic acid
CID 943707

Frequently Asked Questions

What is the IUPAC name of 3-[[(1S)-1-carboxy-2-phenylethyl]carbamoylamino]-5-(3-phenylphenyl)thiophene-2-carboxylic acid?
The IUPAC name of 3-[[(1S)-1-carboxy-2-phenylethyl]carbamoylamino]-5-(3-phenylphenyl)thiophene-2-carboxylic acid (CID 118732852) is 3-[[(1S)-1-carboxy-2-phenylethyl]carbamoylamino]-5-(3-phenylphenyl)thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[[(1S)-1-carboxy-2-phenylethyl]carbamoylamino]-5-(3-phenylphenyl)thiophene-2-carboxylic acid?
The canonical SMILES for 3-[[(1S)-1-carboxy-2-phenylethyl]carbamoylamino]-5-(3-phenylphenyl)thiophene-2-carboxylic acid is O=C(Nc1cc(-c2cccc(-c3ccccc3)c2)sc1C(=O)O)N[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of 3-[[(1S)-1-carboxy-2-phenylethyl]carbamoylamino]-5-(3-phenylphenyl)thiophene-2-carboxylic acid?
The InChIKey is MFGKWRFPCVQFPI-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H22N2O5S/c30-25(31)22(14-17-8-3-1-4-9-17)29-27(34)28-21-16-23(35-24(21)26(32)33)20-13-7-12-19(15-20)18-10-5-2-6-11-18/h1-13,15-16,22H,14H2,(H,30,31)(H,32,33)(H2,28,29,34)/t22-/m0/s1.
What are the key properties of 3-[[(1S)-1-carboxy-2-phenylethyl]carbamoylamino]-5-(3-phenylphenyl)thiophene-2-carboxylic acid?
3-[[(1S)-1-carboxy-2-phenylethyl]carbamoylamino]-5-(3-phenylphenyl)thiophene-2-carboxylic acid has a molecular weight of 486.55 g/mol, XLogP of 5.60, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1S)-1-carboxy-2-phenylethyl]carbamoylamino]-5-(3-phenylphenyl)thiophene-2-carboxylic acid is sourced from PubChem (CID 118732852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).