[(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-(methylamino)benzoate

C18H25N3O4 — CID 7373032

IUPAC[(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-(methylamino)benzoate
SMILESCNc1ccccc1C(=O)O[C@@H](C)C(=O)NC(=O)NC1CCCCC1
InChIInChI=1S/C18H25N3O4/c1-12(25-17(23)14-10-6-7-11-15(14)19-2)16(22)21-18(24)20-13-8-4-3-5-9-13/h6-7,10-13,19H,3-5,8-9H2,1-2H3,(H2,20,21,22,24)/t12-/m0/s1
InChIKeyMHLXPTDMKUOSOP-LBPRGKRZSA-N
MW347.42 g/mol
LogP2.43
Rot. Bonds5

About [(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-(methylamino)benzoate

[(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-(methylamino)benzoate (PubChem CID 7373032) has the molecular formula C18H25N3O4 and a molecular weight of 347.42 g/mol. Its IUPAC name is [(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-(methylamino)benzoate.

Molecular Properties

Compound Name[(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-(methylamino)benzoate
PubChem CID7373032
Molecular FormulaC18H25N3O4
Molecular Weight347.42 g/mol
Exact Mass347.18
IUPAC Name[(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-(methylamino)benzoate
SMILESCNc1ccccc1C(=O)O[C@@H](C)C(=O)NC(=O)NC1CCCCC1
InChIInChI=1S/C18H25N3O4/c1-12(25-17(23)14-10-6-7-11-15(14)19-2)16(22)21-18(24)20-13-8-4-3-5-9-13/h6-7,10-13,19H,3-5,8-9H2,1-2H3,(H2,20,21,22,24)/t12-/m0/s1
InChIKeyMHLXPTDMKUOSOP-LBPRGKRZSA-N
XLogP2.43
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-(methylamino)benzoate
CID 7373033
[1-(cyclohexylamino)-1-oxopropan-2-yl] 2-(methylamino)benzoate
CID 24530551
[(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-bromobenzoate
CID 7476830
[(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-[(S)-methylsulfinyl]benzoate
CID 11927258
[(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2,3-dichlorobenzoate
CID 7722733
[(2R)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 2-ethylsulfanylbenzoate
CID 8959484
[(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-hydroxy-3-methylbenzoate
CID 7840512
[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl] 2-hydroxybenzoate
CID 40730891
[1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-methylfuran-3-carboxylate
CID 43031206
[(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] naphthalene-2-carboxylate
CID 40616563
[(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 4-methoxynaphthalene-1-carboxylate
CID 9003218
[(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-methyl-3-nitrobenzoate
CID 8709913

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-(methylamino)benzoate?
The IUPAC name of [(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-(methylamino)benzoate (CID 7373032) is [(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-(methylamino)benzoate.
What is the SMILES notation for [(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-(methylamino)benzoate?
The canonical SMILES for [(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-(methylamino)benzoate is CNc1ccccc1C(=O)O[C@@H](C)C(=O)NC(=O)NC1CCCCC1.
What is the InChIKey of [(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-(methylamino)benzoate?
The InChIKey is MHLXPTDMKUOSOP-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H25N3O4/c1-12(25-17(23)14-10-6-7-11-15(14)19-2)16(22)21-18(24)20-13-8-4-3-5-9-13/h6-7,10-13,19H,3-5,8-9H2,1-2H3,(H2,20,21,22,24)/t12-/m0/s1.
What are the key properties of [(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-(methylamino)benzoate?
[(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-(methylamino)benzoate has a molecular weight of 347.42 g/mol, XLogP of 2.43, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-(methylamino)benzoate is sourced from PubChem (CID 7373032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).