(2S)-2-[[4-[[5-(4-formylphenyl)furan-2-yl]methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate

C32H30NO6S- — CID 91931100

IUPAC(2S)-2-[[4-[[5-(4-formylphenyl)furan-2-yl]methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
SMILESCSCC[C@H](NC(=O)c1ccc(COCc2ccc(-c3ccc(C=O)cc3)o2)cc1-c1ccccc1C)C(=O)[O-]
InChIInChI=1S/C32H31NO6S/c1-21-5-3-4-6-26(21)28-17-23(9-13-27(28)31(35)33-29(32(36)37)15-16-40-2)19-38-20-25-12-14-30(39-25)24-10-7-22(18-34)8-11-24/h3-14,17-18,29H,15-16,19-20H2,1-2H3,(H,33,35)(H,36,37)/p-1/t29-/m0/s1
InChIKeyOAOJLQIBUMOZQL-LJAQVGFWSA-M
MW556.66 g/mol
LogP5.05
Rot. Bonds13

About (2S)-2-[[4-[[5-(4-formylphenyl)furan-2-yl]methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate

(2S)-2-[[4-[[5-(4-formylphenyl)furan-2-yl]methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate (PubChem CID 91931100) has the molecular formula C32H30NO6S- and a molecular weight of 556.66 g/mol. Its IUPAC name is (2S)-2-[[4-[[5-(4-formylphenyl)furan-2-yl]methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Name(2S)-2-[[4-[[5-(4-formylphenyl)furan-2-yl]methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
PubChem CID91931100
Molecular FormulaC32H30NO6S-
Molecular Weight556.66 g/mol
Exact Mass556.18
IUPAC Name(2S)-2-[[4-[[5-(4-formylphenyl)furan-2-yl]methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
SMILESCSCC[C@H](NC(=O)c1ccc(COCc2ccc(-c3ccc(C=O)cc3)o2)cc1-c1ccccc1C)C(=O)[O-]
InChIInChI=1S/C32H31NO6S/c1-21-5-3-4-6-26(21)28-17-23(9-13-27(28)31(35)33-29(32(36)37)15-16-40-2)19-38-20-25-12-14-30(39-25)24-10-7-22(18-34)8-11-24/h3-14,17-18,29H,15-16,19-20H2,1-2H3,(H,33,35)(H,36,37)/p-1/t29-/m0/s1
InChIKeyOAOJLQIBUMOZQL-LJAQVGFWSA-M
XLogP5.05
TPSA108.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.66
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2-[[4-[[5-(4-chlorophenyl)furan-2-yl]methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 67633402
lithium;(2S)-2-[[4-[[5-(4-chlorophenyl)furan-2-yl]methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride
CID 173281150
lithium;(2S)-2-[[4-[[5-(4-acetylphenyl)furan-2-yl]methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride
CID 173281958
(2S)-2-[[4-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 59949693
lithium (2S)-2-[[4-[(4-chlorophenyl)methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 59948656
lithium (2S)-2-[[4-[[2-(4-chlorophenyl)-1,3-oxazol-5-yl]methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 59948980
(2S)-2-[[4-[(5-methylfuran-2-yl)methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 59949706
lithium;hydride;(2S)-2-[[2-(2-methylphenyl)-4-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methoxymethyl]benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 173281648
lithium (2S)-2-[[4-[2-(2-chlorophenyl)ethoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 70225190
(2S)-2-[[4-[(5-cyclohexylfuran-2-yl)methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 59949204
lithium N-[(1S)-1-carboxy-3-methylsulfanylpropyl]-2-(2-methylphenyl)-4-[[5-(4-methylsulfanylphenyl)furan-2-yl]methoxymethyl]benzenecarboximidate
CID 100961429
lithium;hydride;2-[[2-(2-methylphenyl)-4-(phenylmethoxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 173281779

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[[5-(4-formylphenyl)furan-2-yl]methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate?
The IUPAC name of (2S)-2-[[4-[[5-(4-formylphenyl)furan-2-yl]methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate (CID 91931100) is (2S)-2-[[4-[[5-(4-formylphenyl)furan-2-yl]methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate.
What is the SMILES notation for (2S)-2-[[4-[[5-(4-formylphenyl)furan-2-yl]methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate?
The canonical SMILES for (2S)-2-[[4-[[5-(4-formylphenyl)furan-2-yl]methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate is CSCC[C@H](NC(=O)c1ccc(COCc2ccc(-c3ccc(C=O)cc3)o2)cc1-c1ccccc1C)C(=O)[O-].
What is the InChIKey of (2S)-2-[[4-[[5-(4-formylphenyl)furan-2-yl]methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate?
The InChIKey is OAOJLQIBUMOZQL-LJAQVGFWSA-M. The full InChI is InChI=1S/C32H31NO6S/c1-21-5-3-4-6-26(21)28-17-23(9-13-27(28)31(35)33-29(32(36)37)15-16-40-2)19-38-20-25-12-14-30(39-25)24-10-7-22(18-34)8-11-24/h3-14,17-18,29H,15-16,19-20H2,1-2H3,(H,33,35)(H,36,37)/p-1/t29-/m0/s1.
What are the key properties of (2S)-2-[[4-[[5-(4-formylphenyl)furan-2-yl]methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate?
(2S)-2-[[4-[[5-(4-formylphenyl)furan-2-yl]methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate has a molecular weight of 556.66 g/mol, XLogP of 5.05, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[[5-(4-formylphenyl)furan-2-yl]methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 91931100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).