[(2S)-1-(ethylamino)-1-oxopropan-2-yl] 2-amino-4-chlorobenzoate

C12H15ClN2O3 — CID 8602840

IUPAC[(2S)-1-(ethylamino)-1-oxopropan-2-yl] 2-amino-4-chlorobenzoate
SMILESCCNC(=O)[C@H](C)OC(=O)c1ccc(Cl)cc1N
InChIInChI=1S/C12H15ClN2O3/c1-3-15-11(16)7(2)18-12(17)9-5-4-8(13)6-10(9)14/h4-7H,3,14H2,1-2H3,(H,15,16)/t7-/m0/s1
InChIKeyLBNLVEUKVIOLSP-ZETCQYMHSA-N
MW270.72 g/mol
LogP1.60
Rot. Bonds4

About [(2S)-1-(ethylamino)-1-oxopropan-2-yl] 2-amino-4-chlorobenzoate

[(2S)-1-(ethylamino)-1-oxopropan-2-yl] 2-amino-4-chlorobenzoate (PubChem CID 8602840) has the molecular formula C12H15ClN2O3 and a molecular weight of 270.72 g/mol. Its IUPAC name is [(2S)-1-(ethylamino)-1-oxopropan-2-yl] 2-amino-4-chlorobenzoate.

Molecular Properties

Compound Name[(2S)-1-(ethylamino)-1-oxopropan-2-yl] 2-amino-4-chlorobenzoate
PubChem CID8602840
Molecular FormulaC12H15ClN2O3
Molecular Weight270.72 g/mol
Exact Mass270.08
IUPAC Name[(2S)-1-(ethylamino)-1-oxopropan-2-yl] 2-amino-4-chlorobenzoate
SMILESCCNC(=O)[C@H](C)OC(=O)c1ccc(Cl)cc1N
InChIInChI=1S/C12H15ClN2O3/c1-3-15-11(16)7(2)18-12(17)9-5-4-8(13)6-10(9)14/h4-7H,3,14H2,1-2H3,(H,15,16)/t7-/m0/s1
InChIKeyLBNLVEUKVIOLSP-ZETCQYMHSA-N
XLogP1.60
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.72
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[1-(butan-2-ylamino)-1-oxopropan-2-yl] 2-amino-4-chlorobenzoate
CID 60718359
[(2S)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 2-amino-4-chlorobenzoate
CID 7508986
[1-(ethylamino)-1-oxopropan-2-yl] 5-amino-2-chlorobenzoate
CID 61321068
[1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 2-amino-4-chlorobenzoate
CID 5003205
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-amino-4-chlorobenzoate
CID 7864414
[1-oxo-1-(pentan-3-ylamino)propan-2-yl] 2-amino-5-chlorobenzoate
CID 61323030
[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-amino-4-chlorobenzoate
CID 7508960
[(2R)-1-(ethylamino)-1-oxopropan-2-yl] 2-chlorobenzoate
CID 9412610
[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-amino-4-chlorobenzoate
CID 7864474
[1-(carbamoylamino)-1-oxopropan-2-yl] 2-amino-5-chlorobenzoate
CID 60626647
[1-(ethylamino)-1-oxopropan-2-yl] 5-amino-2-bromo-4-fluorobenzoate
CID 55118575
(1-methoxy-1-oxopropan-2-yl) 2-amino-5-chlorobenzoate
CID 54941726

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(ethylamino)-1-oxopropan-2-yl] 2-amino-4-chlorobenzoate?
The IUPAC name of [(2S)-1-(ethylamino)-1-oxopropan-2-yl] 2-amino-4-chlorobenzoate (CID 8602840) is [(2S)-1-(ethylamino)-1-oxopropan-2-yl] 2-amino-4-chlorobenzoate.
What is the SMILES notation for [(2S)-1-(ethylamino)-1-oxopropan-2-yl] 2-amino-4-chlorobenzoate?
The canonical SMILES for [(2S)-1-(ethylamino)-1-oxopropan-2-yl] 2-amino-4-chlorobenzoate is CCNC(=O)[C@H](C)OC(=O)c1ccc(Cl)cc1N.
What is the InChIKey of [(2S)-1-(ethylamino)-1-oxopropan-2-yl] 2-amino-4-chlorobenzoate?
The InChIKey is LBNLVEUKVIOLSP-ZETCQYMHSA-N. The full InChI is InChI=1S/C12H15ClN2O3/c1-3-15-11(16)7(2)18-12(17)9-5-4-8(13)6-10(9)14/h4-7H,3,14H2,1-2H3,(H,15,16)/t7-/m0/s1.
What are the key properties of [(2S)-1-(ethylamino)-1-oxopropan-2-yl] 2-amino-4-chlorobenzoate?
[(2S)-1-(ethylamino)-1-oxopropan-2-yl] 2-amino-4-chlorobenzoate has a molecular weight of 270.72 g/mol, XLogP of 1.60, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(ethylamino)-1-oxopropan-2-yl] 2-amino-4-chlorobenzoate is sourced from PubChem (CID 8602840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).