[(2R)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)butanoate

C19H24ClN3O5 — CID 9310189

IUPAC[(2R)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)butanoate
SMILESCc1ccc(Cl)cc1NC(=O)[C@@H](C)OC(=O)CCCN1C(=O)NC(C)(C)C1=O
InChIInChI=1S/C19H24ClN3O5/c1-11-7-8-13(20)10-14(11)21-16(25)12(2)28-15(24)6-5-9-23-17(26)19(3,4)22-18(23)27/h7-8,10,12H,5-6,9H2,1-4H3,(H,21,25)(H,22,27)/t12-/m1/s1
InChIKeyDCMNGKMIIFCFSO-GFCCVEGCSA-N
MW409.87 g/mol
LogP2.63
Rot. Bonds7

About [(2R)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)butanoate

[(2R)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)butanoate (PubChem CID 9310189) has the molecular formula C19H24ClN3O5 and a molecular weight of 409.87 g/mol. Its IUPAC name is [(2R)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)butanoate.

Molecular Properties

Compound Name[(2R)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)butanoate
PubChem CID9310189
Molecular FormulaC19H24ClN3O5
Molecular Weight409.87 g/mol
Exact Mass409.14
IUPAC Name[(2R)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)butanoate
SMILESCc1ccc(Cl)cc1NC(=O)[C@@H](C)OC(=O)CCCN1C(=O)NC(C)(C)C1=O
InChIInChI=1S/C19H24ClN3O5/c1-11-7-8-13(20)10-14(11)21-16(25)12(2)28-15(24)6-5-9-23-17(26)19(3,4)22-18(23)27/h7-8,10,12H,5-6,9H2,1-4H3,(H,21,25)(H,22,27)/t12-/m1/s1
InChIKeyDCMNGKMIIFCFSO-GFCCVEGCSA-N
XLogP2.63
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.87
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)butanoate
CID 9310190
[(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propanoate
CID 8657607
[(2R)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate
CID 8565763
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)butanoate
CID 8703286
[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)butanoate
CID 8703323
[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 2-(8-tert-butyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate
CID 46624173
[2-(4-chloro-2-methylanilino)-2-oxoethyl] 4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)butanoate
CID 8703268
[(2R)-1-(2-chloroanilino)-1-oxopropan-2-yl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate
CID 9061243
[(2R)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate
CID 8671746
[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)butanoate
CID 9310187
[(2R)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 6-(carbamoylamino)hexanoate
CID 9308290
[(2R)-1-oxo-1-(2-phenylanilino)propan-2-yl] 3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propanoate
CID 8657602

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)butanoate?
The IUPAC name of [(2R)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)butanoate (CID 9310189) is [(2R)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)butanoate.
What is the SMILES notation for [(2R)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)butanoate?
The canonical SMILES for [(2R)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)butanoate is Cc1ccc(Cl)cc1NC(=O)[C@@H](C)OC(=O)CCCN1C(=O)NC(C)(C)C1=O.
What is the InChIKey of [(2R)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)butanoate?
The InChIKey is DCMNGKMIIFCFSO-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H24ClN3O5/c1-11-7-8-13(20)10-14(11)21-16(25)12(2)28-15(24)6-5-9-23-17(26)19(3,4)22-18(23)27/h7-8,10,12H,5-6,9H2,1-4H3,(H,21,25)(H,22,27)/t12-/m1/s1.
What are the key properties of [(2R)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)butanoate?
[(2R)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)butanoate has a molecular weight of 409.87 g/mol, XLogP of 2.63, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)butanoate is sourced from PubChem (CID 9310189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).