[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate

C18H20ClN3O4S — CID 8807604

IUPAC[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
SMILESCN(Cc1ccsc1)C(=O)COC(=O)C[C@@H](NC(N)=O)c1ccc(Cl)cc1
InChIInChI=1S/C18H20ClN3O4S/c1-22(9-12-6-7-27-11-12)16(23)10-26-17(24)8-15(21-18(20)25)13-2-4-14(19)5-3-13/h2-7,11,15H,8-10H2,1H3,(H3,20,21,25)/t15-/m1/s1
InChIKeyWAOKGLBNRKBAHZ-OAHLLOKOSA-N
MW409.90 g/mol
LogP2.70
Rot. Bonds8

About [2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate

[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate (PubChem CID 8807604) has the molecular formula C18H20ClN3O4S and a molecular weight of 409.90 g/mol. Its IUPAC name is [2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate.

Molecular Properties

Compound Name[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
PubChem CID8807604
Molecular FormulaC18H20ClN3O4S
Molecular Weight409.90 g/mol
Exact Mass409.09
IUPAC Name[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
SMILESCN(Cc1ccsc1)C(=O)COC(=O)C[C@@H](NC(N)=O)c1ccc(Cl)cc1
InChIInChI=1S/C18H20ClN3O4S/c1-22(9-12-6-7-27-11-12)16(23)10-26-17(24)8-15(21-18(20)25)13-2-4-14(19)5-3-13/h2-7,11,15H,8-10H2,1H3,(H3,20,21,25)/t15-/m1/s1
InChIKeyWAOKGLBNRKBAHZ-OAHLLOKOSA-N
XLogP2.70
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.90
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate with MolForge

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Related Compounds

[2-[methyl-[(2-methylphenyl)methyl]amino]-2-oxoethyl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 8609312
[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 3-acetamido-3-thiophen-2-ylpropanoate
CID 46518980
[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate
CID 35419885
(4-chlorophenyl)methyl (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 8608684
[2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 8533242
[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 2,5-dichlorobenzoate
CID 55397033
[2-(dimethylamino)-2-oxoethyl] 3-acetamido-3-(4-chlorophenyl)propanoate
CID 46818754
2-(4-chlorophenyl)-N-methyl-N-(thiophen-3-ylmethyl)acetamide
CID 110868986
[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
CID 55926918
benzyl (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 8608690
propyl 3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 43020953
[2-(tert-butylamino)-2-oxoethyl] (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 8607324

Frequently Asked Questions

What is the IUPAC name of [2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate?
The IUPAC name of [2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate (CID 8807604) is [2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate.
What is the SMILES notation for [2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate?
The canonical SMILES for [2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate is CN(Cc1ccsc1)C(=O)COC(=O)C[C@@H](NC(N)=O)c1ccc(Cl)cc1.
What is the InChIKey of [2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate?
The InChIKey is WAOKGLBNRKBAHZ-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H20ClN3O4S/c1-22(9-12-6-7-27-11-12)16(23)10-26-17(24)8-15(21-18(20)25)13-2-4-14(19)5-3-13/h2-7,11,15H,8-10H2,1H3,(H3,20,21,25)/t15-/m1/s1.
What are the key properties of [2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate?
[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate has a molecular weight of 409.90 g/mol, XLogP of 2.70, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate is sourced from PubChem (CID 8807604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).