ethyl (2S)-2-[(Z)-N-benzamido-C-methylcarbonimidoyl]pentanoate

C16H22N2O3 — CID 40557497

IUPACethyl (2S)-2-[(Z)-N-benzamido-C-methylcarbonimidoyl]pentanoate
SMILESCCC[C@H](C(=O)OCC)/C(C)=N\NC(=O)c1ccccc1
InChIInChI=1S/C16H22N2O3/c1-4-9-14(16(20)21-5-2)12(3)17-18-15(19)13-10-7-6-8-11-13/h6-8,10-11,14H,4-5,9H2,1-3H3,(H,18,19)/b17-12-/t14-/m0/s1
InChIKeyDBXQWBLKXGYIMY-VMOJBDSFSA-N
MW290.36 g/mol
LogP2.77
Rot. Bonds7

About ethyl (2S)-2-[(Z)-N-benzamido-C-methylcarbonimidoyl]pentanoate

ethyl (2S)-2-[(Z)-N-benzamido-C-methylcarbonimidoyl]pentanoate (PubChem CID 40557497) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is ethyl (2S)-2-[(Z)-N-benzamido-C-methylcarbonimidoyl]pentanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[(Z)-N-benzamido-C-methylcarbonimidoyl]pentanoate
PubChem CID40557497
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Nameethyl (2S)-2-[(Z)-N-benzamido-C-methylcarbonimidoyl]pentanoate
SMILESCCC[C@H](C(=O)OCC)/C(C)=N\NC(=O)c1ccccc1
InChIInChI=1S/C16H22N2O3/c1-4-9-14(16(20)21-5-2)12(3)17-18-15(19)13-10-7-6-8-11-13/h6-8,10-11,14H,4-5,9H2,1-3H3,(H,18,19)/b17-12-/t14-/m0/s1
InChIKeyDBXQWBLKXGYIMY-VMOJBDSFSA-N
XLogP2.77
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[(Z)-N-benzamido-C-methylcarbonimidoyl]pentanoate?
The IUPAC name of ethyl (2S)-2-[(Z)-N-benzamido-C-methylcarbonimidoyl]pentanoate (CID 40557497) is ethyl (2S)-2-[(Z)-N-benzamido-C-methylcarbonimidoyl]pentanoate.
What is the SMILES notation for ethyl (2S)-2-[(Z)-N-benzamido-C-methylcarbonimidoyl]pentanoate?
The canonical SMILES for ethyl (2S)-2-[(Z)-N-benzamido-C-methylcarbonimidoyl]pentanoate is CCC[C@H](C(=O)OCC)/C(C)=N\NC(=O)c1ccccc1.
What is the InChIKey of ethyl (2S)-2-[(Z)-N-benzamido-C-methylcarbonimidoyl]pentanoate?
The InChIKey is DBXQWBLKXGYIMY-VMOJBDSFSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-4-9-14(16(20)21-5-2)12(3)17-18-15(19)13-10-7-6-8-11-13/h6-8,10-11,14H,4-5,9H2,1-3H3,(H,18,19)/b17-12-/t14-/m0/s1.
What are the key properties of ethyl (2S)-2-[(Z)-N-benzamido-C-methylcarbonimidoyl]pentanoate?
ethyl (2S)-2-[(Z)-N-benzamido-C-methylcarbonimidoyl]pentanoate has a molecular weight of 290.36 g/mol, XLogP of 2.77, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[(Z)-N-benzamido-C-methylcarbonimidoyl]pentanoate is sourced from PubChem (CID 40557497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).