[2-oxo-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]ethyl] 2-amino-5-chlorobenzoate

C20H17ClN2O3S — CID 8806773

IUPAC[2-oxo-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]ethyl] 2-amino-5-chlorobenzoate
SMILESNc1ccc(Cl)cc1C(=O)OCC(=O)N[C@@H](c1ccccc1)c1cccs1
InChIInChI=1S/C20H17ClN2O3S/c21-14-8-9-16(22)15(11-14)20(25)26-12-18(24)23-19(17-7-4-10-27-17)13-5-2-1-3-6-13/h1-11,19H,12,22H2,(H,23,24)/t19-/m0/s1
InChIKeyOKXRNPQRXNOBGE-IBGZPJMESA-N
MW400.89 g/mol
LogP4.05
Rot. Bonds6

About [2-oxo-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]ethyl] 2-amino-5-chlorobenzoate

[2-oxo-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]ethyl] 2-amino-5-chlorobenzoate (PubChem CID 8806773) has the molecular formula C20H17ClN2O3S and a molecular weight of 400.89 g/mol. Its IUPAC name is [2-oxo-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]ethyl] 2-amino-5-chlorobenzoate.

Molecular Properties

Compound Name[2-oxo-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]ethyl] 2-amino-5-chlorobenzoate
PubChem CID8806773
Molecular FormulaC20H17ClN2O3S
Molecular Weight400.89 g/mol
Exact Mass400.06
IUPAC Name[2-oxo-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]ethyl] 2-amino-5-chlorobenzoate
SMILESNc1ccc(Cl)cc1C(=O)OCC(=O)N[C@@H](c1ccccc1)c1cccs1
InChIInChI=1S/C20H17ClN2O3S/c21-14-8-9-16(22)15(11-14)20(25)26-12-18(24)23-19(17-7-4-10-27-17)13-5-2-1-3-6-13/h1-11,19H,12,22H2,(H,23,24)/t19-/m0/s1
InChIKeyOKXRNPQRXNOBGE-IBGZPJMESA-N
XLogP4.05
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.89
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-2-[[(R)-phenyl(thiophen-2-yl)methyl]amino]ethyl] 4-chloro-2-hydroxybenzoate
CID 9342569
[2-oxo-2-(1-thiophen-2-ylethylamino)ethyl] 2-amino-5-chlorobenzoate
CID 17395295
[2-oxo-2-[[(R)-phenyl(thiophen-2-yl)methyl]amino]ethyl] 2-chloropyridine-3-carboxylate
CID 9013889
[2-oxo-2-[[(R)-phenyl(thiophen-2-yl)methyl]amino]ethyl] 3,4-difluorobenzoate
CID 9490821
[2-(benzhydrylamino)-2-oxoethyl] 5-chloro-2-fluorobenzoate
CID 8619818
[2-oxo-2-[[phenyl(thiophen-2-yl)methyl]amino]ethyl] 2,6-difluorobenzoate
CID 46828846
[2-oxo-2-[[phenyl(thiophen-2-yl)methyl]amino]ethyl] 4-(4-chlorophenyl)-4-oxobutanoate
CID 46829010
[2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl] 5-chloro-2-fluorobenzoate
CID 8624862
[2-oxo-2-[[phenyl(thiophen-2-yl)methyl]amino]ethyl] 3-acetamido-3-(4-chlorophenyl)propanoate
CID 46608740
[2-oxo-2-[[(R)-phenyl(thiophen-2-yl)methyl]amino]ethyl] 3-fluoro-4-methoxybenzoate
CID 8540773
[2-oxo-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]ethyl] 4-acetamidobenzoate
CID 9016060
2-phenoxy-N-[(S)-phenyl(thiophen-2-yl)methyl]acetamide
CID 8820676

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]ethyl] 2-amino-5-chlorobenzoate?
The IUPAC name of [2-oxo-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]ethyl] 2-amino-5-chlorobenzoate (CID 8806773) is [2-oxo-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]ethyl] 2-amino-5-chlorobenzoate.
What is the SMILES notation for [2-oxo-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]ethyl] 2-amino-5-chlorobenzoate?
The canonical SMILES for [2-oxo-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]ethyl] 2-amino-5-chlorobenzoate is Nc1ccc(Cl)cc1C(=O)OCC(=O)N[C@@H](c1ccccc1)c1cccs1.
What is the InChIKey of [2-oxo-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]ethyl] 2-amino-5-chlorobenzoate?
The InChIKey is OKXRNPQRXNOBGE-IBGZPJMESA-N. The full InChI is InChI=1S/C20H17ClN2O3S/c21-14-8-9-16(22)15(11-14)20(25)26-12-18(24)23-19(17-7-4-10-27-17)13-5-2-1-3-6-13/h1-11,19H,12,22H2,(H,23,24)/t19-/m0/s1.
What are the key properties of [2-oxo-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]ethyl] 2-amino-5-chlorobenzoate?
[2-oxo-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]ethyl] 2-amino-5-chlorobenzoate has a molecular weight of 400.89 g/mol, XLogP of 4.05, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]ethyl] 2-amino-5-chlorobenzoate is sourced from PubChem (CID 8806773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).