[(2S)-4-[(3-ethoxycarbonylphenyl)carbamoylamino]-1-methoxy-1-oxobutan-2-yl]azanium chloride

C15H22ClN3O5 — CID 10689837

IUPAC[(2S)-4-[(3-ethoxycarbonylphenyl)carbamoylamino]-1-methoxy-1-oxobutan-2-yl]azanium chloride
SMILESCCOC(=O)c1cccc(NC(=O)NCC[C@H]([NH3+])C(=O)OC)c1.[Cl-]
InChIInChI=1S/C15H21N3O5.ClH/c1-3-23-13(19)10-5-4-6-11(9-10)18-15(21)17-8-7-12(16)14(20)22-2;/h4-6,9,12H,3,7-8,16H2,1-2H3,(H2,17,18,21);1H/t12-;/m0./s1
InChIKeyUNSUOGOSLXSYID-YDALLXLXSA-N
MW359.81 g/mol
LogP-2.84
Rot. Bonds7

About [(2S)-4-[(3-ethoxycarbonylphenyl)carbamoylamino]-1-methoxy-1-oxobutan-2-yl]azanium chloride

[(2S)-4-[(3-ethoxycarbonylphenyl)carbamoylamino]-1-methoxy-1-oxobutan-2-yl]azanium chloride (PubChem CID 10689837) has the molecular formula C15H22ClN3O5 and a molecular weight of 359.81 g/mol. Its IUPAC name is [(2S)-4-[(3-ethoxycarbonylphenyl)carbamoylamino]-1-methoxy-1-oxobutan-2-yl]azanium chloride.

Molecular Properties

Compound Name[(2S)-4-[(3-ethoxycarbonylphenyl)carbamoylamino]-1-methoxy-1-oxobutan-2-yl]azanium chloride
PubChem CID10689837
Molecular FormulaC15H22ClN3O5
Molecular Weight359.81 g/mol
Exact Mass359.12
IUPAC Name[(2S)-4-[(3-ethoxycarbonylphenyl)carbamoylamino]-1-methoxy-1-oxobutan-2-yl]azanium chloride
SMILESCCOC(=O)c1cccc(NC(=O)NCC[C@H]([NH3+])C(=O)OC)c1.[Cl-]
InChIInChI=1S/C15H21N3O5.ClH/c1-3-23-13(19)10-5-4-6-11(9-10)18-15(21)17-8-7-12(16)14(20)22-2;/h4-6,9,12H,3,7-8,16H2,1-2H3,(H2,17,18,21);1H/t12-;/m0./s1
InChIKeyUNSUOGOSLXSYID-YDALLXLXSA-N
XLogP-2.84
TPSA121.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.81
LogP ≤ 5-2.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-(3-methylbutylcarbamoylamino)benzoate
CID 47221049
ethyl 3-(propylcarbamoylamino)benzoate
CID 19169955
ethyl 3-(2-bromoethylcarbamoylamino)benzoate
CID 11324499
ethyl 3-(2-methylpropylcarbamoylamino)benzoate
CID 47221039
ethyl 3-(3-propoxypropylcarbamoylamino)benzoate
CID 3693237
ethyl 3-acetamidobenzoate
CID 700589
ethyl 3-[(5-methylfuran-2-yl)methylcarbamoylamino]benzoate
CID 23739414
ethyl 3-(2-methylpropanoylamino)benzoate
CID 836905
ethyl 3-[(2,4-dichlorophenyl)methylcarbamoylamino]benzoate
CID 3759003
ethyl 3-[[(2S)-2-methylpentanoyl]amino]benzoate
CID 670808
ethyl 3-[[(2S)-2-chloropropanoyl]amino]benzoate
CID 92660255
ethyl 3-(3-oxobutanoylamino)benzoate
CID 18072873

Frequently Asked Questions

What is the IUPAC name of [(2S)-4-[(3-ethoxycarbonylphenyl)carbamoylamino]-1-methoxy-1-oxobutan-2-yl]azanium chloride?
The IUPAC name of [(2S)-4-[(3-ethoxycarbonylphenyl)carbamoylamino]-1-methoxy-1-oxobutan-2-yl]azanium chloride (CID 10689837) is [(2S)-4-[(3-ethoxycarbonylphenyl)carbamoylamino]-1-methoxy-1-oxobutan-2-yl]azanium chloride.
What is the SMILES notation for [(2S)-4-[(3-ethoxycarbonylphenyl)carbamoylamino]-1-methoxy-1-oxobutan-2-yl]azanium chloride?
The canonical SMILES for [(2S)-4-[(3-ethoxycarbonylphenyl)carbamoylamino]-1-methoxy-1-oxobutan-2-yl]azanium chloride is CCOC(=O)c1cccc(NC(=O)NCC[C@H]([NH3+])C(=O)OC)c1.[Cl-].
What is the InChIKey of [(2S)-4-[(3-ethoxycarbonylphenyl)carbamoylamino]-1-methoxy-1-oxobutan-2-yl]azanium chloride?
The InChIKey is UNSUOGOSLXSYID-YDALLXLXSA-N. The full InChI is InChI=1S/C15H21N3O5.ClH/c1-3-23-13(19)10-5-4-6-11(9-10)18-15(21)17-8-7-12(16)14(20)22-2;/h4-6,9,12H,3,7-8,16H2,1-2H3,(H2,17,18,21);1H/t12-;/m0./s1.
What are the key properties of [(2S)-4-[(3-ethoxycarbonylphenyl)carbamoylamino]-1-methoxy-1-oxobutan-2-yl]azanium chloride?
[(2S)-4-[(3-ethoxycarbonylphenyl)carbamoylamino]-1-methoxy-1-oxobutan-2-yl]azanium chloride has a molecular weight of 359.81 g/mol, XLogP of -2.84, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-4-[(3-ethoxycarbonylphenyl)carbamoylamino]-1-methoxy-1-oxobutan-2-yl]azanium chloride is sourced from PubChem (CID 10689837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).