methyl 2-[(1S,2S)-1-acetamido-2-methoxycarbonyl-3-oxobutyl]benzoate

C16H19NO6 — CID 11067197

IUPACmethyl 2-[(1S,2S)-1-acetamido-2-methoxycarbonyl-3-oxobutyl]benzoate
SMILESCOC(=O)c1ccccc1[C@@H](NC(C)=O)[C@@H](C(C)=O)C(=O)OC
InChIInChI=1S/C16H19NO6/c1-9(18)13(16(21)23-4)14(17-10(2)19)11-7-5-6-8-12(11)15(20)22-3/h5-8,13-14H,1-4H3,(H,17,19)/t13-,14-/m1/s1
InChIKeyRVTTYPUHUKXKDK-ZIAGYGMSSA-N
MW321.33 g/mol
LogP1.03
Rot. Bonds6

About methyl 2-[(1S,2S)-1-acetamido-2-methoxycarbonyl-3-oxobutyl]benzoate

methyl 2-[(1S,2S)-1-acetamido-2-methoxycarbonyl-3-oxobutyl]benzoate (PubChem CID 11067197) has the molecular formula C16H19NO6 and a molecular weight of 321.33 g/mol. Its IUPAC name is methyl 2-[(1S,2S)-1-acetamido-2-methoxycarbonyl-3-oxobutyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[(1S,2S)-1-acetamido-2-methoxycarbonyl-3-oxobutyl]benzoate
PubChem CID11067197
Molecular FormulaC16H19NO6
Molecular Weight321.33 g/mol
Exact Mass321.12
IUPAC Namemethyl 2-[(1S,2S)-1-acetamido-2-methoxycarbonyl-3-oxobutyl]benzoate
SMILESCOC(=O)c1ccccc1[C@@H](NC(C)=O)[C@@H](C(C)=O)C(=O)OC
InChIInChI=1S/C16H19NO6/c1-9(18)13(16(21)23-4)14(17-10(2)19)11-7-5-6-8-12(11)15(20)22-3/h5-8,13-14H,1-4H3,(H,17,19)/t13-,14-/m1/s1
InChIKeyRVTTYPUHUKXKDK-ZIAGYGMSSA-N
XLogP1.03
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.33
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

Benzoic acid, 4-[(octadecylamino)carbonyl]-, methyl ester
CID 81781
methyl 4-[(E)-1-(2-methylpropoxycarbonylamino)-2-propylhex-2-enyl]benzoate
CID 5771847
Methyl 2-[[2-(methylamino)-2-oxo-1-phenylethyl]carbamoyl]benzoate
CID 44531037
Methyl 4-[[(4-methoxy-4-oxobutanoyl)amino]methyl]benzoate
CID 47131795
methyl 4-[(R)-benzamido-[(1R,2R)-2-butylcyclopropyl]methyl]benzoate
CID 3247412
methyl 4-[[(E)-1-phenylhept-2-enyl]carbamoyl]benzoate
CID 5771790
methyl 4-[(E)-1-[(4-methoxycarbonylbenzoyl)amino]-2-propylhex-2-enyl]benzoate
CID 5771796
methyl 4-[(E)-1-[(2-phenylacetyl)amino]-2-propylhex-2-enyl]benzoate
CID 5771797
Methyl 2-({4-[3-(cyclopropylamino)-3-oxopropyl]-1-piperidinyl}carbonyl)benzoate
CID 24819237
methyl 4-[(E,1R)-1-benzamido-2-propylhex-2-enyl]benzoate
CID 44592613
methyl 4-[(E,1R)-1-(2,2-dimethylpropanoylamino)-2-propylhex-2-enyl]benzoate
CID 44592657
methyl 4-[[(1R)-2-methylidene-1-phenylhexyl]carbamoyl]benzoate
CID 44592724

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1S,2S)-1-acetamido-2-methoxycarbonyl-3-oxobutyl]benzoate?
The IUPAC name of methyl 2-[(1S,2S)-1-acetamido-2-methoxycarbonyl-3-oxobutyl]benzoate (CID 11067197) is methyl 2-[(1S,2S)-1-acetamido-2-methoxycarbonyl-3-oxobutyl]benzoate.
What is the SMILES notation for methyl 2-[(1S,2S)-1-acetamido-2-methoxycarbonyl-3-oxobutyl]benzoate?
The canonical SMILES for methyl 2-[(1S,2S)-1-acetamido-2-methoxycarbonyl-3-oxobutyl]benzoate is COC(=O)c1ccccc1[C@@H](NC(C)=O)[C@@H](C(C)=O)C(=O)OC.
What is the InChIKey of methyl 2-[(1S,2S)-1-acetamido-2-methoxycarbonyl-3-oxobutyl]benzoate?
The InChIKey is RVTTYPUHUKXKDK-ZIAGYGMSSA-N. The full InChI is InChI=1S/C16H19NO6/c1-9(18)13(16(21)23-4)14(17-10(2)19)11-7-5-6-8-12(11)15(20)22-3/h5-8,13-14H,1-4H3,(H,17,19)/t13-,14-/m1/s1.
What are the key properties of methyl 2-[(1S,2S)-1-acetamido-2-methoxycarbonyl-3-oxobutyl]benzoate?
methyl 2-[(1S,2S)-1-acetamido-2-methoxycarbonyl-3-oxobutyl]benzoate has a molecular weight of 321.33 g/mol, XLogP of 1.03, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1S,2S)-1-acetamido-2-methoxycarbonyl-3-oxobutyl]benzoate is sourced from PubChem (CID 11067197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).