methyl (2R)-2-[[3-[5-[acetyl(methyl)amino]pent-1-ynyl]benzoyl]amino]propanoate

C19H24N2O4 — CID 118144303

IUPACmethyl (2R)-2-[[3-[5-[acetyl(methyl)amino]pent-1-ynyl]benzoyl]amino]propanoate
SMILESCOC(=O)[C@@H](C)NC(=O)c1cccc(C#CCCCN(C)C(C)=O)c1
InChIInChI=1S/C19H24N2O4/c1-14(19(24)25-4)20-18(23)17-11-8-10-16(13-17)9-6-5-7-12-21(3)15(2)22/h8,10-11,13-14H,5,7,12H2,1-4H3,(H,20,23)/t14-/m1/s1
InChIKeyAOEOEUUFODATHH-CQSZACIVSA-N
MW344.41 g/mol
LogP1.59
Rot. Bonds6

About methyl (2R)-2-[[3-[5-[acetyl(methyl)amino]pent-1-ynyl]benzoyl]amino]propanoate

methyl (2R)-2-[[3-[5-[acetyl(methyl)amino]pent-1-ynyl]benzoyl]amino]propanoate (PubChem CID 118144303) has the molecular formula C19H24N2O4 and a molecular weight of 344.41 g/mol. Its IUPAC name is methyl (2R)-2-[[3-[5-[acetyl(methyl)amino]pent-1-ynyl]benzoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[[3-[5-[acetyl(methyl)amino]pent-1-ynyl]benzoyl]amino]propanoate
PubChem CID118144303
Molecular FormulaC19H24N2O4
Molecular Weight344.41 g/mol
Exact Mass344.17
IUPAC Namemethyl (2R)-2-[[3-[5-[acetyl(methyl)amino]pent-1-ynyl]benzoyl]amino]propanoate
SMILESCOC(=O)[C@@H](C)NC(=O)c1cccc(C#CCCCN(C)C(C)=O)c1
InChIInChI=1S/C19H24N2O4/c1-14(19(24)25-4)20-18(23)17-11-8-10-16(13-17)9-6-5-7-12-21(3)15(2)22/h8,10-11,13-14H,5,7,12H2,1-4H3,(H,20,23)/t14-/m1/s1
InChIKeyAOEOEUUFODATHH-CQSZACIVSA-N
XLogP1.59
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[3-[5-[acetyl(methyl)amino]pent-1-ynyl]benzoyl]amino]propanoate?
The IUPAC name of methyl (2R)-2-[[3-[5-[acetyl(methyl)amino]pent-1-ynyl]benzoyl]amino]propanoate (CID 118144303) is methyl (2R)-2-[[3-[5-[acetyl(methyl)amino]pent-1-ynyl]benzoyl]amino]propanoate.
What is the SMILES notation for methyl (2R)-2-[[3-[5-[acetyl(methyl)amino]pent-1-ynyl]benzoyl]amino]propanoate?
The canonical SMILES for methyl (2R)-2-[[3-[5-[acetyl(methyl)amino]pent-1-ynyl]benzoyl]amino]propanoate is COC(=O)[C@@H](C)NC(=O)c1cccc(C#CCCCN(C)C(C)=O)c1.
What is the InChIKey of methyl (2R)-2-[[3-[5-[acetyl(methyl)amino]pent-1-ynyl]benzoyl]amino]propanoate?
The InChIKey is AOEOEUUFODATHH-CQSZACIVSA-N. The full InChI is InChI=1S/C19H24N2O4/c1-14(19(24)25-4)20-18(23)17-11-8-10-16(13-17)9-6-5-7-12-21(3)15(2)22/h8,10-11,13-14H,5,7,12H2,1-4H3,(H,20,23)/t14-/m1/s1.
What are the key properties of methyl (2R)-2-[[3-[5-[acetyl(methyl)amino]pent-1-ynyl]benzoyl]amino]propanoate?
methyl (2R)-2-[[3-[5-[acetyl(methyl)amino]pent-1-ynyl]benzoyl]amino]propanoate has a molecular weight of 344.41 g/mol, XLogP of 1.59, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[[3-[5-[acetyl(methyl)amino]pent-1-ynyl]benzoyl]amino]propanoate is sourced from PubChem (CID 118144303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).