[(2R)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C17H22Cl2N2O5 — CID 8734365

IUPAC[(2R)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESC[C@@H](OC(=O)CCNC(=O)OC(C)(C)C)C(=O)Nc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C17H22Cl2N2O5/c1-10(15(23)21-13-8-11(18)7-12(19)9-13)25-14(22)5-6-20-16(24)26-17(2,3)4/h7-10H,5-6H2,1-4H3,(H,20,24)(H,21,23)/t10-/m1/s1
InChIKeyKYLZFBBUZWLXIO-SNVBAGLBSA-N
MW405.28 g/mol
LogP3.78
Rot. Bonds6

About [(2R)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

[(2R)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 8734365) has the molecular formula C17H22Cl2N2O5 and a molecular weight of 405.28 g/mol. Its IUPAC name is [(2R)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Name[(2R)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID8734365
Molecular FormulaC17H22Cl2N2O5
Molecular Weight405.28 g/mol
Exact Mass404.09
IUPAC Name[(2R)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESC[C@@H](OC(=O)CCNC(=O)OC(C)(C)C)C(=O)Nc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C17H22Cl2N2O5/c1-10(15(23)21-13-8-11(18)7-12(19)9-13)25-14(22)5-6-20-16(24)26-17(2,3)4/h7-10H,5-6H2,1-4H3,(H,20,24)(H,21,23)/t10-/m1/s1
InChIKeyKYLZFBBUZWLXIO-SNVBAGLBSA-N
XLogP3.78
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.28
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 8734361
[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 8734523
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 8734525
[(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] propanoate
CID 7860279
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 8947309
[(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 3-(4-chlorophenyl)sulfanylpropanoate
CID 2083836
[(2R)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 3-phenylsulfanylpropanoate
CID 7843476
[(2R)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate
CID 7523971
[(2S)-1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-(carbamoylamino)propanoate
CID 8955391
[1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 55425396
[(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 2-(3,5-dimethylphenoxy)acetate
CID 7709793
[(2R)-1-anilino-1-oxopropan-2-yl] 3-[(4-chlorobenzoyl)amino]propanoate
CID 7827234

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of [(2R)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 8734365) is [(2R)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for [(2R)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for [(2R)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is C[C@@H](OC(=O)CCNC(=O)OC(C)(C)C)C(=O)Nc1cc(Cl)cc(Cl)c1.
What is the InChIKey of [(2R)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is KYLZFBBUZWLXIO-SNVBAGLBSA-N. The full InChI is InChI=1S/C17H22Cl2N2O5/c1-10(15(23)21-13-8-11(18)7-12(19)9-13)25-14(22)5-6-20-16(24)26-17(2,3)4/h7-10H,5-6H2,1-4H3,(H,20,24)(H,21,23)/t10-/m1/s1.
What are the key properties of [(2R)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
[(2R)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 405.28 g/mol, XLogP of 3.78, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 8734365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).