methyl 2-[[2-[(4-butoxybenzoyl)amino]acetyl]amino]-3-hydroxypropanoate

C17H24N2O6 — CID 75413045

IUPACmethyl 2-[[2-[(4-butoxybenzoyl)amino]acetyl]amino]-3-hydroxypropanoate
SMILESCCCCOc1ccc(C(=O)NCC(=O)NC(CO)C(=O)OC)cc1
InChIInChI=1S/C17H24N2O6/c1-3-4-9-25-13-7-5-12(6-8-13)16(22)18-10-15(21)19-14(11-20)17(23)24-2/h5-8,14,20H,3-4,9-11H2,1-2H3,(H,18,22)(H,19,21)
InChIKeyZBMYFKUGMIJVMH-UHFFFAOYSA-N
MW352.39 g/mol
LogP0.25
Rot. Bonds10

About methyl 2-[[2-[(4-butoxybenzoyl)amino]acetyl]amino]-3-hydroxypropanoate

methyl 2-[[2-[(4-butoxybenzoyl)amino]acetyl]amino]-3-hydroxypropanoate (PubChem CID 75413045) has the molecular formula C17H24N2O6 and a molecular weight of 352.39 g/mol. Its IUPAC name is methyl 2-[[2-[(4-butoxybenzoyl)amino]acetyl]amino]-3-hydroxypropanoate.

Molecular Properties

Compound Namemethyl 2-[[2-[(4-butoxybenzoyl)amino]acetyl]amino]-3-hydroxypropanoate
PubChem CID75413045
Molecular FormulaC17H24N2O6
Molecular Weight352.39 g/mol
Exact Mass352.16
IUPAC Namemethyl 2-[[2-[(4-butoxybenzoyl)amino]acetyl]amino]-3-hydroxypropanoate
SMILESCCCCOc1ccc(C(=O)NCC(=O)NC(CO)C(=O)OC)cc1
InChIInChI=1S/C17H24N2O6/c1-3-4-9-25-13-7-5-12(6-8-13)16(22)18-10-15(21)19-14(11-20)17(23)24-2/h5-8,14,20H,3-4,9-11H2,1-2H3,(H,18,22)(H,19,21)
InChIKeyZBMYFKUGMIJVMH-UHFFFAOYSA-N
XLogP0.25
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 50.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[[(2S)-1-hydroxy-3-oxobutan-2-yl]amino]-2-oxoethyl]-4-methoxybenzamide
CID 71129478
methyl (2S)-2-[(4-hexoxybenzoyl)amino]pentanoate
CID 67361411
methyl 3-[(4-butoxybenzoyl)amino]-2-chloropropanoate
CID 103492843
methyl 4-[[2-oxo-2-(4-pentoxyphenyl)ethyl]carbamoyl]benzoate
CID 58428313
4-butoxy-N-[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl]benzamide
CID 24677699
ethyl 2-[(4-pentoxybenzoyl)amino]acetate
CID 4935106
[(2S)-1-amino-1-oxopropan-2-yl] 2-[(4-butoxybenzoyl)amino]acetate
CID 7885655
4-butoxy-N-[2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl]benzamide
CID 7971592
4-ethoxy-N-[2-(heptan-2-ylamino)-2-oxoethyl]benzamide
CID 46603352
N-(2-aminopropyl)-4-butoxybenzamide
CID 63732303
4-butoxy-N-[2-(2,5-dimethylanilino)-2-oxoethyl]benzamide
CID 9314100
4-butoxy-N-[2-oxo-2-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]ethyl]benzamide
CID 26713846

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[(4-butoxybenzoyl)amino]acetyl]amino]-3-hydroxypropanoate?
The IUPAC name of methyl 2-[[2-[(4-butoxybenzoyl)amino]acetyl]amino]-3-hydroxypropanoate (CID 75413045) is methyl 2-[[2-[(4-butoxybenzoyl)amino]acetyl]amino]-3-hydroxypropanoate.
What is the SMILES notation for methyl 2-[[2-[(4-butoxybenzoyl)amino]acetyl]amino]-3-hydroxypropanoate?
The canonical SMILES for methyl 2-[[2-[(4-butoxybenzoyl)amino]acetyl]amino]-3-hydroxypropanoate is CCCCOc1ccc(C(=O)NCC(=O)NC(CO)C(=O)OC)cc1.
What is the InChIKey of methyl 2-[[2-[(4-butoxybenzoyl)amino]acetyl]amino]-3-hydroxypropanoate?
The InChIKey is ZBMYFKUGMIJVMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O6/c1-3-4-9-25-13-7-5-12(6-8-13)16(22)18-10-15(21)19-14(11-20)17(23)24-2/h5-8,14,20H,3-4,9-11H2,1-2H3,(H,18,22)(H,19,21).
What are the key properties of methyl 2-[[2-[(4-butoxybenzoyl)amino]acetyl]amino]-3-hydroxypropanoate?
methyl 2-[[2-[(4-butoxybenzoyl)amino]acetyl]amino]-3-hydroxypropanoate has a molecular weight of 352.39 g/mol, XLogP of 0.25, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[(4-butoxybenzoyl)amino]acetyl]amino]-3-hydroxypropanoate is sourced from PubChem (CID 75413045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).