[(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 4-(2-amino-2-oxoethoxy)benzoate

C18H16Cl2N2O5 — CID 8678644

IUPAC[(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 4-(2-amino-2-oxoethoxy)benzoate
SMILESC[C@H](OC(=O)c1ccc(OCC(N)=O)cc1)C(=O)Nc1cc(Cl)ccc1Cl
InChIInChI=1S/C18H16Cl2N2O5/c1-10(17(24)22-15-8-12(19)4-7-14(15)20)27-18(25)11-2-5-13(6-3-11)26-9-16(21)23/h2-8,10H,9H2,1H3,(H2,21,23)(H,22,24)/t10-/m0/s1
InChIKeyRWNZIUKRWQZDBL-JTQLQIEISA-N
MW411.24 g/mol
LogP3.04
Rot. Bonds7

About [(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 4-(2-amino-2-oxoethoxy)benzoate

[(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 4-(2-amino-2-oxoethoxy)benzoate (PubChem CID 8678644) has the molecular formula C18H16Cl2N2O5 and a molecular weight of 411.24 g/mol. Its IUPAC name is [(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 4-(2-amino-2-oxoethoxy)benzoate.

Molecular Properties

Compound Name[(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 4-(2-amino-2-oxoethoxy)benzoate
PubChem CID8678644
Molecular FormulaC18H16Cl2N2O5
Molecular Weight411.24 g/mol
Exact Mass410.04
IUPAC Name[(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 4-(2-amino-2-oxoethoxy)benzoate
SMILESC[C@H](OC(=O)c1ccc(OCC(N)=O)cc1)C(=O)Nc1cc(Cl)ccc1Cl
InChIInChI=1S/C18H16Cl2N2O5/c1-10(17(24)22-15-8-12(19)4-7-14(15)20)27-18(25)11-2-5-13(6-3-11)26-9-16(21)23/h2-8,10H,9H2,1H3,(H2,21,23)(H,22,24)/t10-/m0/s1
InChIKeyRWNZIUKRWQZDBL-JTQLQIEISA-N
XLogP3.04
TPSA107.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.24
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 4-(2-amino-2-oxoethoxy)benzoate with MolForge

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Related Compounds

[(2R)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 4-(dimethylamino)benzoate
CID 8534023
[(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] pyridine-4-carboxylate
CID 2626127
[(2R)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 2-(4-fluorophenoxy)acetate
CID 7791474
[(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate
CID 8017552
[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-(2-amino-2-oxoethoxy)benzoate
CID 8678823
[(2R)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 4-(2-amino-2-oxoethoxy)benzoate
CID 8678741
[(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 4-(2-amino-2-oxoethoxy)benzoate
CID 8678747
[(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 4-chlorobenzoate
CID 51478032
[(2R)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 4-(2-amino-2-oxoethoxy)benzoate
CID 8679224
[(2R)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 3-(carbamoylamino)benzoate
CID 8803895
[(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 4-(tetrazol-1-yl)benzoate
CID 2669049
[1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 4-(1H-imidazol-2-yl)benzoate
CID 23802999

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 4-(2-amino-2-oxoethoxy)benzoate?
The IUPAC name of [(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 4-(2-amino-2-oxoethoxy)benzoate (CID 8678644) is [(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 4-(2-amino-2-oxoethoxy)benzoate.
What is the SMILES notation for [(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 4-(2-amino-2-oxoethoxy)benzoate?
The canonical SMILES for [(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 4-(2-amino-2-oxoethoxy)benzoate is C[C@H](OC(=O)c1ccc(OCC(N)=O)cc1)C(=O)Nc1cc(Cl)ccc1Cl.
What is the InChIKey of [(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 4-(2-amino-2-oxoethoxy)benzoate?
The InChIKey is RWNZIUKRWQZDBL-JTQLQIEISA-N. The full InChI is InChI=1S/C18H16Cl2N2O5/c1-10(17(24)22-15-8-12(19)4-7-14(15)20)27-18(25)11-2-5-13(6-3-11)26-9-16(21)23/h2-8,10H,9H2,1H3,(H2,21,23)(H,22,24)/t10-/m0/s1.
What are the key properties of [(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 4-(2-amino-2-oxoethoxy)benzoate?
[(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 4-(2-amino-2-oxoethoxy)benzoate has a molecular weight of 411.24 g/mol, XLogP of 3.04, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 4-(2-amino-2-oxoethoxy)benzoate is sourced from PubChem (CID 8678644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).