(2R)-2-[[[2-(4-acetamidophenyl)sulfanylacetyl]amino]methyl]-3-(2-methoxyphenyl)propanoic acid

C21H24N2O5S — CID 97259493

IUPAC(2R)-2-[[[2-(4-acetamidophenyl)sulfanylacetyl]amino]methyl]-3-(2-methoxyphenyl)propanoic acid
SMILESCOc1ccccc1C[C@H](CNC(=O)CSc1ccc(NC(C)=O)cc1)C(=O)O
InChIInChI=1S/C21H24N2O5S/c1-14(24)23-17-7-9-18(10-8-17)29-13-20(25)22-12-16(21(26)27)11-15-5-3-4-6-19(15)28-2/h3-10,16H,11-13H2,1-2H3,(H,22,25)(H,23,24)(H,26,27)/t16-/m1/s1
InChIKeyWCDQQSDCOZGMBU-MRXNPFEDSA-N
MW416.50 g/mol
LogP2.81
Rot. Bonds10

About (2R)-2-[[[2-(4-acetamidophenyl)sulfanylacetyl]amino]methyl]-3-(2-methoxyphenyl)propanoic acid

(2R)-2-[[[2-(4-acetamidophenyl)sulfanylacetyl]amino]methyl]-3-(2-methoxyphenyl)propanoic acid (PubChem CID 97259493) has the molecular formula C21H24N2O5S and a molecular weight of 416.50 g/mol. Its IUPAC name is (2R)-2-[[[2-(4-acetamidophenyl)sulfanylacetyl]amino]methyl]-3-(2-methoxyphenyl)propanoic acid.

Molecular Properties

Compound Name(2R)-2-[[[2-(4-acetamidophenyl)sulfanylacetyl]amino]methyl]-3-(2-methoxyphenyl)propanoic acid
PubChem CID97259493
Molecular FormulaC21H24N2O5S
Molecular Weight416.50 g/mol
Exact Mass416.14
IUPAC Name(2R)-2-[[[2-(4-acetamidophenyl)sulfanylacetyl]amino]methyl]-3-(2-methoxyphenyl)propanoic acid
SMILESCOc1ccccc1C[C@H](CNC(=O)CSc1ccc(NC(C)=O)cc1)C(=O)O
InChIInChI=1S/C21H24N2O5S/c1-14(24)23-17-7-9-18(10-8-17)29-13-20(25)22-12-16(21(26)27)11-15-5-3-4-6-19(15)28-2/h3-10,16H,11-13H2,1-2H3,(H,22,25)(H,23,24)(H,26,27)/t16-/m1/s1
InChIKeyWCDQQSDCOZGMBU-MRXNPFEDSA-N
XLogP2.81
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[(5-acetamido-2-fluorobenzoyl)amino]methyl]-3-(2-methoxyphenyl)propanoic acid
CID 120533136
2-[(4-methoxypentanoylamino)methyl]-3-(2-methoxyphenyl)propanoic acid
CID 120533146
4-(4-chloroanilino)-2-[(2-methoxyphenyl)methyl]-4-oxobutanoic acid
CID 23819736
N-[2-(2-methoxyphenyl)ethyl]-2-phenylsulfanylacetamide
CID 26777809
2-[[(4,6-dimethoxypyrimidine-5-carbonyl)amino]methyl]-3-(2-methoxyphenyl)propanoic acid
CID 120533106
2-(4-acetamidophenyl)sulfanyl-N-[(2-fluorophenyl)methyl]acetamide
CID 2537006
2-(4-aminophenyl)sulfanyl-N-[(2-methoxyphenyl)methyl]acetamide
CID 43299053
2-[(2-methoxyphenyl)methyl]-3-[[2-(1-methylindazol-3-yl)acetyl]amino]propanoic acid
CID 122108251
2-[(2-methoxyphenyl)methyl]-3-[[4-(propan-2-ylcarbamoyl)benzoyl]amino]propanoic acid
CID 120533112
2-(4-acetamidophenyl)sulfanyl-N-ethylacetamide
CID 35964472
2-[[[2-(4-acetamidophenyl)acetyl]amino]methyl]-3-naphthalen-2-ylpropanoic acid
CID 122146595
2-[(cyclooctanecarbonylamino)methyl]-3-(2-methoxyphenyl)propanoic acid
CID 120533111

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[[2-(4-acetamidophenyl)sulfanylacetyl]amino]methyl]-3-(2-methoxyphenyl)propanoic acid?
The IUPAC name of (2R)-2-[[[2-(4-acetamidophenyl)sulfanylacetyl]amino]methyl]-3-(2-methoxyphenyl)propanoic acid (CID 97259493) is (2R)-2-[[[2-(4-acetamidophenyl)sulfanylacetyl]amino]methyl]-3-(2-methoxyphenyl)propanoic acid.
What is the SMILES notation for (2R)-2-[[[2-(4-acetamidophenyl)sulfanylacetyl]amino]methyl]-3-(2-methoxyphenyl)propanoic acid?
The canonical SMILES for (2R)-2-[[[2-(4-acetamidophenyl)sulfanylacetyl]amino]methyl]-3-(2-methoxyphenyl)propanoic acid is COc1ccccc1C[C@H](CNC(=O)CSc1ccc(NC(C)=O)cc1)C(=O)O.
What is the InChIKey of (2R)-2-[[[2-(4-acetamidophenyl)sulfanylacetyl]amino]methyl]-3-(2-methoxyphenyl)propanoic acid?
The InChIKey is WCDQQSDCOZGMBU-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H24N2O5S/c1-14(24)23-17-7-9-18(10-8-17)29-13-20(25)22-12-16(21(26)27)11-15-5-3-4-6-19(15)28-2/h3-10,16H,11-13H2,1-2H3,(H,22,25)(H,23,24)(H,26,27)/t16-/m1/s1.
What are the key properties of (2R)-2-[[[2-(4-acetamidophenyl)sulfanylacetyl]amino]methyl]-3-(2-methoxyphenyl)propanoic acid?
(2R)-2-[[[2-(4-acetamidophenyl)sulfanylacetyl]amino]methyl]-3-(2-methoxyphenyl)propanoic acid has a molecular weight of 416.50 g/mol, XLogP of 2.81, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[[2-(4-acetamidophenyl)sulfanylacetyl]amino]methyl]-3-(2-methoxyphenyl)propanoic acid is sourced from PubChem (CID 97259493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).