butyl 2-[[2-[(4-aminobenzoyl)amino]-2-oxoacetyl]amino]benzoate

C20H21N3O5 — CID 108514644

IUPACbutyl 2-[[2-[(4-aminobenzoyl)amino]-2-oxoacetyl]amino]benzoate
SMILESCCCCOC(=O)c1ccccc1NC(=O)C(=O)NC(=O)c1ccc(N)cc1
InChIInChI=1S/C20H21N3O5/c1-2-3-12-28-20(27)15-6-4-5-7-16(15)22-18(25)19(26)23-17(24)13-8-10-14(21)11-9-13/h4-11H,2-3,12,21H2,1H3,(H,22,25)(H,23,24,26)
InChIKeyQWQIWSSRXWVHBU-UHFFFAOYSA-N
MW383.40 g/mol
LogP2.12
Rot. Bonds6

About butyl 2-[[2-[(4-aminobenzoyl)amino]-2-oxoacetyl]amino]benzoate

butyl 2-[[2-[(4-aminobenzoyl)amino]-2-oxoacetyl]amino]benzoate (PubChem CID 108514644) has the molecular formula C20H21N3O5 and a molecular weight of 383.40 g/mol. Its IUPAC name is butyl 2-[[2-[(4-aminobenzoyl)amino]-2-oxoacetyl]amino]benzoate.

Molecular Properties

Compound Namebutyl 2-[[2-[(4-aminobenzoyl)amino]-2-oxoacetyl]amino]benzoate
PubChem CID108514644
Molecular FormulaC20H21N3O5
Molecular Weight383.40 g/mol
Exact Mass383.15
IUPAC Namebutyl 2-[[2-[(4-aminobenzoyl)amino]-2-oxoacetyl]amino]benzoate
SMILESCCCCOC(=O)c1ccccc1NC(=O)C(=O)NC(=O)c1ccc(N)cc1
InChIInChI=1S/C20H21N3O5/c1-2-3-12-28-20(27)15-6-4-5-7-16(15)22-18(25)19(26)23-17(24)13-8-10-14(21)11-9-13/h4-11H,2-3,12,21H2,1H3,(H,22,25)(H,23,24,26)
InChIKeyQWQIWSSRXWVHBU-UHFFFAOYSA-N
XLogP2.12
TPSA127.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 52.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

butyl 2-[[2-oxo-2-(pyrimidin-2-ylamino)acetyl]amino]benzoate
CID 108514572
butyl 2-[[2-(2-amino-5-methylanilino)-2-oxoacetyl]amino]benzoate
CID 108514704
butyl 2-[[2-[4-(dimethylamino)anilino]-2-oxoacetyl]amino]benzoate
CID 108514620
butyl 2-[[2-(2,5-dichloroanilino)-2-oxoacetyl]amino]benzoate
CID 108500944
butyl 2-[[2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)acetyl]amino]benzoate
CID 108514607
butyl 2-[[2-[(2-chloro-3-pyridinyl)amino]-2-oxoacetyl]amino]benzoate
CID 108514570
butyl 2-[[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoacetyl]amino]benzoate
CID 108514593
azane;butyl 4-aminobenzoate
CID 175088613
butyl 2-[(3-methoxycarbonylbenzoyl)amino]benzoate
CID 108786656
butyl 2-[[2-(N-ethylanilino)-2-oxoacetyl]amino]benzoate
CID 108514559
ethyl 2-[(4-hexoxybenzoyl)amino]benzoate
CID 19170768
butyl 2-[[2-[tert-butyl(ethyl)amino]-2-oxoacetyl]amino]benzoate
CID 108514658

Frequently Asked Questions

What is the IUPAC name of butyl 2-[[2-[(4-aminobenzoyl)amino]-2-oxoacetyl]amino]benzoate?
The IUPAC name of butyl 2-[[2-[(4-aminobenzoyl)amino]-2-oxoacetyl]amino]benzoate (CID 108514644) is butyl 2-[[2-[(4-aminobenzoyl)amino]-2-oxoacetyl]amino]benzoate.
What is the SMILES notation for butyl 2-[[2-[(4-aminobenzoyl)amino]-2-oxoacetyl]amino]benzoate?
The canonical SMILES for butyl 2-[[2-[(4-aminobenzoyl)amino]-2-oxoacetyl]amino]benzoate is CCCCOC(=O)c1ccccc1NC(=O)C(=O)NC(=O)c1ccc(N)cc1.
What is the InChIKey of butyl 2-[[2-[(4-aminobenzoyl)amino]-2-oxoacetyl]amino]benzoate?
The InChIKey is QWQIWSSRXWVHBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O5/c1-2-3-12-28-20(27)15-6-4-5-7-16(15)22-18(25)19(26)23-17(24)13-8-10-14(21)11-9-13/h4-11H,2-3,12,21H2,1H3,(H,22,25)(H,23,24,26).
What are the key properties of butyl 2-[[2-[(4-aminobenzoyl)amino]-2-oxoacetyl]amino]benzoate?
butyl 2-[[2-[(4-aminobenzoyl)amino]-2-oxoacetyl]amino]benzoate has a molecular weight of 383.40 g/mol, XLogP of 2.12, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[[2-[(4-aminobenzoyl)amino]-2-oxoacetyl]amino]benzoate is sourced from PubChem (CID 108514644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).