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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Related Compounds

3-(3-aminoprop-1-ynyl)-N-[1-(dimethylamino)-1-oxopropan-2-yl]benzamide
CID 61466129
methyl 2-[[3-[6-(dimethylamino)-6-oxohex-1-ynyl]benzoyl]amino]-3-nitrosopropanoate
CID 138465418
methyl 2-[[3-(3-hydroxyprop-1-ynyl)benzoyl]amino]-3-methylbutanoate
CID 60816558
3-hept-1-ynyl-N-(1-hydroxypropan-2-yl)benzamide
CID 59260246
methyl (2R)-2-[(3-carbamoylbenzoyl)amino]propanoate
CID 113257904
3-(3-aminoprop-1-ynyl)-N-(4-methoxybutan-2-yl)benzamide
CID 64603488
3-(3-aminoprop-1-ynyl)-N-[2-[methyl(propan-2-yl)amino]ethyl]benzamide
CID 62640695
methyl (2S)-2-benzamidopropanoate
CID 6364617
3-(4-hydroxybut-1-ynyl)-N-(5-hydroxypentyl)-N-methylbenzamide
CID 107203178
methyl (2R)-2-[(3-methylsulfonylbenzoyl)amino]propanoate
CID 113257877
pentyl (2S)-2-[(3-fluorobenzoyl)amino]propanoate
CID 20836852
N-cyclopropyl-3-[6-(dimethylamino)-6-oxohex-1-ynyl]benzamide
CID 11150685

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).