methyl 4-[[[2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]acetyl]amino]methyl]benzoate

C22H22N2O3S — CID 9050488

IUPACmethyl 4-[[[2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]acetyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)CN[C@@H](c2ccccc2)c2cccs2)cc1
InChIInChI=1S/C22H22N2O3S/c1-27-22(26)18-11-9-16(10-12-18)14-23-20(25)15-24-21(19-8-5-13-28-19)17-6-3-2-4-7-17/h2-13,21,24H,14-15H2,1H3,(H,23,25)/t21-/m0/s1
InChIKeyCAAFGSWSOZNZEE-NRFANRHFSA-N
MW394.50 g/mol
LogP3.53
Rot. Bonds8

About methyl 4-[[[2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]acetyl]amino]methyl]benzoate

methyl 4-[[[2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]acetyl]amino]methyl]benzoate (PubChem CID 9050488) has the molecular formula C22H22N2O3S and a molecular weight of 394.50 g/mol. Its IUPAC name is methyl 4-[[[2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]acetyl]amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[[2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]acetyl]amino]methyl]benzoate
PubChem CID9050488
Molecular FormulaC22H22N2O3S
Molecular Weight394.50 g/mol
Exact Mass394.14
IUPAC Namemethyl 4-[[[2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]acetyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)CN[C@@H](c2ccccc2)c2cccs2)cc1
InChIInChI=1S/C22H22N2O3S/c1-27-22(26)18-11-9-16(10-12-18)14-23-20(25)15-24-21(19-8-5-13-28-19)17-6-3-2-4-7-17/h2-13,21,24H,14-15H2,1H3,(H,23,25)/t21-/m0/s1
InChIKeyCAAFGSWSOZNZEE-NRFANRHFSA-N
XLogP3.53
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 4-[[[2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]acetyl]amino]methyl]benzoate with MolForge

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Related Compounds

N-benzyl-2-[[(S)-(4-propan-2-ylphenyl)-thiophen-2-ylmethyl]amino]acetamide
CID 8997932
N-[(4-methoxyphenyl)methyl]-2-[[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]acetamide
CID 9051908
2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]-N-propylacetamide
CID 8862800
N-[(S)-phenyl(thiophen-2-yl)methyl]-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]acetamide
CID 8866543
methyl 4-[[[2-(propan-2-ylamino)acetyl]amino]methyl]benzoate
CID 60641043
2-[[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]amino]-N-[2-oxo-2-(propan-2-ylamino)ethyl]acetamide
CID 8769647
N-[(1S)-1-naphthalen-1-ylethyl]-2-[[(R)-phenyl(thiophen-2-yl)methyl]amino]acetamide
CID 8866227
2-[[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]-N-[(2R)-2-phenylpropyl]acetamide
CID 8867924
methyl 4,5-dimethyl-2-[[2-[[(R)-phenyl(thiophen-2-yl)methyl]amino]acetyl]amino]thiophene-3-carboxylate
CID 9050682
N-[2-(ethylamino)-2-oxoethyl]-2-[[(R)-(4-propylphenyl)-thiophen-2-ylmethyl]amino]acetamide
CID 9136383
methyl N-[2-[[(R)-(4-ethylphenyl)-thiophen-2-ylmethyl]amino]acetyl]carbamate
CID 8769482
N-[(2-methoxyphenyl)methyl]-2-[[(S)-(4-propan-2-ylphenyl)-thiophen-2-ylmethyl]amino]acetamide
CID 8997945

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]acetyl]amino]methyl]benzoate?
The IUPAC name of methyl 4-[[[2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]acetyl]amino]methyl]benzoate (CID 9050488) is methyl 4-[[[2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]acetyl]amino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[[2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]acetyl]amino]methyl]benzoate?
The canonical SMILES for methyl 4-[[[2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]acetyl]amino]methyl]benzoate is COC(=O)c1ccc(CNC(=O)CN[C@@H](c2ccccc2)c2cccs2)cc1.
What is the InChIKey of methyl 4-[[[2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]acetyl]amino]methyl]benzoate?
The InChIKey is CAAFGSWSOZNZEE-NRFANRHFSA-N. The full InChI is InChI=1S/C22H22N2O3S/c1-27-22(26)18-11-9-16(10-12-18)14-23-20(25)15-24-21(19-8-5-13-28-19)17-6-3-2-4-7-17/h2-13,21,24H,14-15H2,1H3,(H,23,25)/t21-/m0/s1.
What are the key properties of methyl 4-[[[2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]acetyl]amino]methyl]benzoate?
methyl 4-[[[2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]acetyl]amino]methyl]benzoate has a molecular weight of 394.50 g/mol, XLogP of 3.53, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]acetyl]amino]methyl]benzoate is sourced from PubChem (CID 9050488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).