[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-chlorobenzoate

C13H15ClN2O4 — CID 7866412

IUPAC[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-chlorobenzoate
SMILESCC(C)[C@H](OC(=O)c1ccccc1Cl)C(=O)NC(N)=O
InChIInChI=1S/C13H15ClN2O4/c1-7(2)10(11(17)16-13(15)19)20-12(18)8-5-3-4-6-9(8)14/h3-7,10H,1-2H3,(H3,15,16,17,19)/t10-/m0/s1
InChIKeyMQPKEXKPYNXGSH-JTQLQIEISA-N
MW298.73 g/mol
LogP1.72
Rot. Bonds4

About [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-chlorobenzoate

[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-chlorobenzoate (PubChem CID 7866412) has the molecular formula C13H15ClN2O4 and a molecular weight of 298.73 g/mol. Its IUPAC name is [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-chlorobenzoate.

Molecular Properties

Compound Name[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-chlorobenzoate
PubChem CID7866412
Molecular FormulaC13H15ClN2O4
Molecular Weight298.73 g/mol
Exact Mass298.07
IUPAC Name[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-chlorobenzoate
SMILESCC(C)[C@H](OC(=O)c1ccccc1Cl)C(=O)NC(N)=O
InChIInChI=1S/C13H15ClN2O4/c1-7(2)10(11(17)16-13(15)19)20-12(18)8-5-3-4-6-9(8)14/h3-7,10H,1-2H3,(H3,15,16,17,19)/t10-/m0/s1
InChIKeyMQPKEXKPYNXGSH-JTQLQIEISA-N
XLogP1.72
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.73
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2,4-dichlorobenzoate
CID 7873069
[1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 5-bromo-2-chlorobenzoate
CID 18080378
[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-[(S)-methylsulfinyl]benzoate
CID 11927187
[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-(methanesulfonamido)benzoate
CID 7740648
[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2,4-dichloro-5-fluorobenzoate
CID 8651413
[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-chloroquinoline-4-carboxylate
CID 9009588
[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (E)-3-(2-chlorophenyl)prop-2-enoate
CID 7786967
[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 1H-indole-3-carboxylate
CID 8606926
[1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 4-phenylbenzoate
CID 18080375
[1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] furan-2-carboxylate
CID 18080365
[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 4-fluorobenzoate
CID 7478298
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
CID 7532100

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-chlorobenzoate?
The IUPAC name of [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-chlorobenzoate (CID 7866412) is [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-chlorobenzoate.
What is the SMILES notation for [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-chlorobenzoate?
The canonical SMILES for [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-chlorobenzoate is CC(C)[C@H](OC(=O)c1ccccc1Cl)C(=O)NC(N)=O.
What is the InChIKey of [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-chlorobenzoate?
The InChIKey is MQPKEXKPYNXGSH-JTQLQIEISA-N. The full InChI is InChI=1S/C13H15ClN2O4/c1-7(2)10(11(17)16-13(15)19)20-12(18)8-5-3-4-6-9(8)14/h3-7,10H,1-2H3,(H3,15,16,17,19)/t10-/m0/s1.
What are the key properties of [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-chlorobenzoate?
[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-chlorobenzoate has a molecular weight of 298.73 g/mol, XLogP of 1.72, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-chlorobenzoate is sourced from PubChem (CID 7866412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).