ethyl (2R)-2-[[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanoate

C27H30N2O6S — CID 142734002

IUPACethyl (2R)-2-[[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanoate
SMILESCCOC(=O)[C@@H](Cc1ccccc1)NC(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C27H30N2O6S/c1-4-35-27(31)23(18-21-10-6-5-7-11-21)28-26(30)19-29(24-12-8-9-13-25(24)34-3)36(32,33)22-16-14-20(2)15-17-22/h5-17,23H,4,18-19H2,1-3H3,(H,28,30)/t23-/m1/s1
InChIKeyNQIXWEHIEVXQDB-HSZRJFAPSA-N
MW510.61 g/mol
LogP3.49
Rot. Bonds11

About ethyl (2R)-2-[[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanoate

ethyl (2R)-2-[[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanoate (PubChem CID 142734002) has the molecular formula C27H30N2O6S and a molecular weight of 510.61 g/mol. Its IUPAC name is ethyl (2R)-2-[[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl (2R)-2-[[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanoate
PubChem CID142734002
Molecular FormulaC27H30N2O6S
Molecular Weight510.61 g/mol
Exact Mass510.18
IUPAC Nameethyl (2R)-2-[[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanoate
SMILESCCOC(=O)[C@@H](Cc1ccccc1)NC(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C27H30N2O6S/c1-4-35-27(31)23(18-21-10-6-5-7-11-21)28-26(30)19-29(24-12-8-9-13-25(24)34-3)36(32,33)22-16-14-20(2)15-17-22/h5-17,23H,4,18-19H2,1-3H3,(H,28,30)/t23-/m1/s1
InChIKeyNQIXWEHIEVXQDB-HSZRJFAPSA-N
XLogP3.49
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.61
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-butan-2-yl-2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 3139202
(2S)-2-[benzyl-[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide
CID 125093160
(2R)-2-[benzyl-[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 125065762
(2R)-N-butyl-2-[[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 100594903
N-benzyl-2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-methylacetamide
CID 3428518
N,N-diethyl-2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 2274312
2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-[(2R)-pentan-2-yl]acetamide
CID 126342579
N-(2-methoxy-5-methylphenyl)-2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 1333379
2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-(2-phenylpropyl)acetamide
CID 133185426
(2R)-2-[benzyl-[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 100646572
(2S)-2-[benzyl-[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 125098901
2-[[2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 132642388

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanoate?
The IUPAC name of ethyl (2R)-2-[[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanoate (CID 142734002) is ethyl (2R)-2-[[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanoate.
What is the SMILES notation for ethyl (2R)-2-[[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanoate?
The canonical SMILES for ethyl (2R)-2-[[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanoate is CCOC(=O)[C@@H](Cc1ccccc1)NC(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl (2R)-2-[[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanoate?
The InChIKey is NQIXWEHIEVXQDB-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H30N2O6S/c1-4-35-27(31)23(18-21-10-6-5-7-11-21)28-26(30)19-29(24-12-8-9-13-25(24)34-3)36(32,33)22-16-14-20(2)15-17-22/h5-17,23H,4,18-19H2,1-3H3,(H,28,30)/t23-/m1/s1.
What are the key properties of ethyl (2R)-2-[[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanoate?
ethyl (2R)-2-[[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanoate has a molecular weight of 510.61 g/mol, XLogP of 3.49, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-[[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 142734002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).