methyl 2-[[2-[(4-tert-butylbenzoyl)amino]acetyl]amino]pent-4-ynoate

C19H24N2O4 — CID 122152382

IUPACmethyl 2-[[2-[(4-tert-butylbenzoyl)amino]acetyl]amino]pent-4-ynoate
SMILESC#CCC(NC(=O)CNC(=O)c1ccc(C(C)(C)C)cc1)C(=O)OC
InChIInChI=1S/C19H24N2O4/c1-6-7-15(18(24)25-5)21-16(22)12-20-17(23)13-8-10-14(11-9-13)19(2,3)4/h1,8-11,15H,7,12H2,2-5H3,(H,20,23)(H,21,22)
InChIKeyMANMLEMNNPKGGR-UHFFFAOYSA-N
MW344.41 g/mol
LogP1.39
Rot. Bonds6

About methyl 2-[[2-[(4-tert-butylbenzoyl)amino]acetyl]amino]pent-4-ynoate

methyl 2-[[2-[(4-tert-butylbenzoyl)amino]acetyl]amino]pent-4-ynoate (PubChem CID 122152382) has the molecular formula C19H24N2O4 and a molecular weight of 344.41 g/mol. Its IUPAC name is methyl 2-[[2-[(4-tert-butylbenzoyl)amino]acetyl]amino]pent-4-ynoate.

Molecular Properties

Compound Namemethyl 2-[[2-[(4-tert-butylbenzoyl)amino]acetyl]amino]pent-4-ynoate
PubChem CID122152382
Molecular FormulaC19H24N2O4
Molecular Weight344.41 g/mol
Exact Mass344.17
IUPAC Namemethyl 2-[[2-[(4-tert-butylbenzoyl)amino]acetyl]amino]pent-4-ynoate
SMILESC#CCC(NC(=O)CNC(=O)c1ccc(C(C)(C)C)cc1)C(=O)OC
InChIInChI=1S/C19H24N2O4/c1-6-7-15(18(24)25-5)21-16(22)12-20-17(23)13-8-10-14(11-9-13)19(2,3)4/h1,8-11,15H,7,12H2,2-5H3,(H,20,23)(H,21,22)
InChIKeyMANMLEMNNPKGGR-UHFFFAOYSA-N
XLogP1.39
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 2-[[2-[(4-tert-butylbenzoyl)amino]acetyl]amino]pent-4-ynoate with MolForge

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Related Compounds

4-tert-butyl-N-[2-oxo-2-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]ethyl]benzamide
CID 27743223
4-tert-butyl-N-[2-[(1-hydroxy-2-methylpropan-2-yl)oxyamino]-2-oxoethyl]benzamide
CID 122151974
4-tert-butyl-N-[2-(3-methoxypropylamino)-2-oxoethyl]benzamide
CID 35513820
[2-oxo-2-(prop-2-ynylamino)ethyl] (2S)-2-[(4-tert-butylbenzoyl)amino]propanoate
CID 8882676
methyl 2-[[2-[(4-methylbenzoyl)amino]acetyl]amino]-4-methylsulfanylbutanoate
CID 51065735
methyl 2-[[2-[2-[(4-tert-butylbenzoyl)amino]acetyl]oxyacetyl]amino]-3-methylpentanoate
CID 18280210
methyl 2-[(2,6-dichlorobenzoyl)amino]pent-4-ynoate
CID 20610296
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-[(4-tert-butylbenzoyl)amino]acetate
CID 8920438
ethane;methyl 4-[2-[(4-tert-butylbenzoyl)amino]-3-methoxy-3-oxopropyl]benzoate
CID 144758508
methyl 2-[[2-[(4-butoxybenzoyl)amino]acetyl]amino]-3-hydroxypropanoate
CID 75413045
methyl (2S)-2-[[2-[(4-bromobenzoyl)amino]acetyl]amino]-3-phenylpropanoate
CID 2079908
4-tert-butyl-N-[2-(3-ethynylanilino)-2-oxoethyl]benzamide
CID 31063301

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[(4-tert-butylbenzoyl)amino]acetyl]amino]pent-4-ynoate?
The IUPAC name of methyl 2-[[2-[(4-tert-butylbenzoyl)amino]acetyl]amino]pent-4-ynoate (CID 122152382) is methyl 2-[[2-[(4-tert-butylbenzoyl)amino]acetyl]amino]pent-4-ynoate.
What is the SMILES notation for methyl 2-[[2-[(4-tert-butylbenzoyl)amino]acetyl]amino]pent-4-ynoate?
The canonical SMILES for methyl 2-[[2-[(4-tert-butylbenzoyl)amino]acetyl]amino]pent-4-ynoate is C#CCC(NC(=O)CNC(=O)c1ccc(C(C)(C)C)cc1)C(=O)OC.
What is the InChIKey of methyl 2-[[2-[(4-tert-butylbenzoyl)amino]acetyl]amino]pent-4-ynoate?
The InChIKey is MANMLEMNNPKGGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O4/c1-6-7-15(18(24)25-5)21-16(22)12-20-17(23)13-8-10-14(11-9-13)19(2,3)4/h1,8-11,15H,7,12H2,2-5H3,(H,20,23)(H,21,22).
What are the key properties of methyl 2-[[2-[(4-tert-butylbenzoyl)amino]acetyl]amino]pent-4-ynoate?
methyl 2-[[2-[(4-tert-butylbenzoyl)amino]acetyl]amino]pent-4-ynoate has a molecular weight of 344.41 g/mol, XLogP of 1.39, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[(4-tert-butylbenzoyl)amino]acetyl]amino]pent-4-ynoate is sourced from PubChem (CID 122152382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).