[(2R)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl] 3-(carbamoylamino)benzoate

C18H18ClN3O4 — CID 8570416

IUPAC[(2R)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl] 3-(carbamoylamino)benzoate
SMILESCc1c(Cl)cccc1NC(=O)[C@@H](C)OC(=O)c1cccc(NC(N)=O)c1
InChIInChI=1S/C18H18ClN3O4/c1-10-14(19)7-4-8-15(10)22-16(23)11(2)26-17(24)12-5-3-6-13(9-12)21-18(20)25/h3-9,11H,1-2H3,(H,22,23)(H3,20,21,25)/t11-/m1/s1
InChIKeyNRYXKRXJOVQFPG-LLVKDONJSA-N
MW375.81 g/mol
LogP3.32
Rot. Bonds5

About [(2R)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl] 3-(carbamoylamino)benzoate

[(2R)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl] 3-(carbamoylamino)benzoate (PubChem CID 8570416) has the molecular formula C18H18ClN3O4 and a molecular weight of 375.81 g/mol. Its IUPAC name is [(2R)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl] 3-(carbamoylamino)benzoate.

Molecular Properties

Compound Name[(2R)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl] 3-(carbamoylamino)benzoate
PubChem CID8570416
Molecular FormulaC18H18ClN3O4
Molecular Weight375.81 g/mol
Exact Mass375.10
IUPAC Name[(2R)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl] 3-(carbamoylamino)benzoate
SMILESCc1c(Cl)cccc1NC(=O)[C@@H](C)OC(=O)c1cccc(NC(N)=O)c1
InChIInChI=1S/C18H18ClN3O4/c1-10-14(19)7-4-8-15(10)22-16(23)11(2)26-17(24)12-5-3-6-13(9-12)21-18(20)25/h3-9,11H,1-2H3,(H,22,23)(H3,20,21,25)/t11-/m1/s1
InChIKeyNRYXKRXJOVQFPG-LLVKDONJSA-N
XLogP3.32
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.81
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 3-(carbamoylamino)benzoate
CID 8803895
[(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 3-(carbamoylamino)benzoate
CID 8803767
[(2R)-1-(2-chloroanilino)-1-oxopropan-2-yl] 4-(carbamoylamino)benzoate
CID 27343027
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 3-(carbamoylamino)benzoate
CID 8803967
[(2R)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 8732257
[(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 3-(carbamoylamino)benzoate
CID 8570517
[1-(2-chloroanilino)-1-oxopropan-2-yl] 3-bromobenzoate
CID 4249585
[(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] 3-aminobenzoate
CID 95325839
[1-(2-chloroanilino)-1-oxopropan-2-yl] 3-aminobenzoate
CID 23887959
[(2R)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl] 4-methyl-3-nitrobenzoate
CID 8887119
[1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 3-(ethoxycarbonylamino)benzoate
CID 46659765
[(2S)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 3-hydroxybenzoate
CID 7478364

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl] 3-(carbamoylamino)benzoate?
The IUPAC name of [(2R)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl] 3-(carbamoylamino)benzoate (CID 8570416) is [(2R)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl] 3-(carbamoylamino)benzoate.
What is the SMILES notation for [(2R)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl] 3-(carbamoylamino)benzoate?
The canonical SMILES for [(2R)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl] 3-(carbamoylamino)benzoate is Cc1c(Cl)cccc1NC(=O)[C@@H](C)OC(=O)c1cccc(NC(N)=O)c1.
What is the InChIKey of [(2R)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl] 3-(carbamoylamino)benzoate?
The InChIKey is NRYXKRXJOVQFPG-LLVKDONJSA-N. The full InChI is InChI=1S/C18H18ClN3O4/c1-10-14(19)7-4-8-15(10)22-16(23)11(2)26-17(24)12-5-3-6-13(9-12)21-18(20)25/h3-9,11H,1-2H3,(H,22,23)(H3,20,21,25)/t11-/m1/s1.
What are the key properties of [(2R)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl] 3-(carbamoylamino)benzoate?
[(2R)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl] 3-(carbamoylamino)benzoate has a molecular weight of 375.81 g/mol, XLogP of 3.32, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl] 3-(carbamoylamino)benzoate is sourced from PubChem (CID 8570416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).