2,2-dimethylpropanoyloxymethyl 4-(4-aminobutanoylamino)-2-(3-aminoprop-1-ynyl)benzoate

C20H27N3O5 — CID 172548832

IUPAC2,2-dimethylpropanoyloxymethyl 4-(4-aminobutanoylamino)-2-(3-aminoprop-1-ynyl)benzoate
SMILESCC(C)(C)C(=O)OCOC(=O)c1ccc(NC(=O)CCCN)cc1C#CCN
InChIInChI=1S/C20H27N3O5/c1-20(2,3)19(26)28-13-27-18(25)16-9-8-15(12-14(16)6-4-10-21)23-17(24)7-5-11-22/h8-9,12H,5,7,10-11,13,21-22H2,1-3H3,(H,23,24)
InChIKeyFSTOSMRNAXGJCV-UHFFFAOYSA-N
MW389.45 g/mol
LogP1.38
Rot. Bonds7

About 2,2-dimethylpropanoyloxymethyl 4-(4-aminobutanoylamino)-2-(3-aminoprop-1-ynyl)benzoate

2,2-dimethylpropanoyloxymethyl 4-(4-aminobutanoylamino)-2-(3-aminoprop-1-ynyl)benzoate (PubChem CID 172548832) has the molecular formula C20H27N3O5 and a molecular weight of 389.45 g/mol. Its IUPAC name is 2,2-dimethylpropanoyloxymethyl 4-(4-aminobutanoylamino)-2-(3-aminoprop-1-ynyl)benzoate.

Molecular Properties

Compound Name2,2-dimethylpropanoyloxymethyl 4-(4-aminobutanoylamino)-2-(3-aminoprop-1-ynyl)benzoate
PubChem CID172548832
Molecular FormulaC20H27N3O5
Molecular Weight389.45 g/mol
Exact Mass389.20
IUPAC Name2,2-dimethylpropanoyloxymethyl 4-(4-aminobutanoylamino)-2-(3-aminoprop-1-ynyl)benzoate
SMILESCC(C)(C)C(=O)OCOC(=O)c1ccc(NC(=O)CCCN)cc1C#CCN
InChIInChI=1S/C20H27N3O5/c1-20(2,3)19(26)28-13-27-18(25)16-9-8-15(12-14(16)6-4-10-21)23-17(24)7-5-11-22/h8-9,12H,5,7,10-11,13,21-22H2,1-3H3,(H,23,24)
InChIKeyFSTOSMRNAXGJCV-UHFFFAOYSA-N
XLogP1.38
TPSA133.74 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 51.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 4-(4-aminobutanoylamino)-2-(3-aminoprop-1-ynyl)benzoate
CID 168938776
4-(4-aminobutanoylamino)-2-(3-aminoprop-1-ynyl)-N-methylbenzamide
CID 172548923
4-amino-N-[3-(3-aminoprop-1-ynyl)-4-methoxyphenyl]butanamide
CID 172549087
N-[3-(3-aminoprop-1-ynyl)-4-fluorophenyl]pentanamide
CID 104780807
methyl 4-(3-aminopropanoylamino)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]benzoate
CID 168938743
N-[3-(3-aminoprop-1-ynyl)-4-chlorophenyl]heptanamide
CID 114753355
N-[3-(3-aminoprop-1-ynyl)-4-methylphenyl]-3-methoxy-3-methylbutanamide
CID 103021982
N-[3-(3-aminoprop-1-ynyl)-4-fluorophenyl]-2-methoxyacetamide
CID 113452395
N-[4-(3-aminoprop-1-ynyl)-3-methylphenyl]-3-propoxypropanamide
CID 62715474
methyl 2-(3-aminoprop-1-ynyl)-4-(piperidine-4-carbonylamino)benzoate
CID 168938767
N-[3-(3-aminoprop-1-ynyl)-4-methylphenyl]-2-methoxy-2-methylpropanamide
CID 103021981
4-(4-aminobutanoylamino)-N,N,2-trimethylbenzamide
CID 119332645

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropanoyloxymethyl 4-(4-aminobutanoylamino)-2-(3-aminoprop-1-ynyl)benzoate?
The IUPAC name of 2,2-dimethylpropanoyloxymethyl 4-(4-aminobutanoylamino)-2-(3-aminoprop-1-ynyl)benzoate (CID 172548832) is 2,2-dimethylpropanoyloxymethyl 4-(4-aminobutanoylamino)-2-(3-aminoprop-1-ynyl)benzoate.
What is the SMILES notation for 2,2-dimethylpropanoyloxymethyl 4-(4-aminobutanoylamino)-2-(3-aminoprop-1-ynyl)benzoate?
The canonical SMILES for 2,2-dimethylpropanoyloxymethyl 4-(4-aminobutanoylamino)-2-(3-aminoprop-1-ynyl)benzoate is CC(C)(C)C(=O)OCOC(=O)c1ccc(NC(=O)CCCN)cc1C#CCN.
What is the InChIKey of 2,2-dimethylpropanoyloxymethyl 4-(4-aminobutanoylamino)-2-(3-aminoprop-1-ynyl)benzoate?
The InChIKey is FSTOSMRNAXGJCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O5/c1-20(2,3)19(26)28-13-27-18(25)16-9-8-15(12-14(16)6-4-10-21)23-17(24)7-5-11-22/h8-9,12H,5,7,10-11,13,21-22H2,1-3H3,(H,23,24).
What are the key properties of 2,2-dimethylpropanoyloxymethyl 4-(4-aminobutanoylamino)-2-(3-aminoprop-1-ynyl)benzoate?
2,2-dimethylpropanoyloxymethyl 4-(4-aminobutanoylamino)-2-(3-aminoprop-1-ynyl)benzoate has a molecular weight of 389.45 g/mol, XLogP of 1.38, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropanoyloxymethyl 4-(4-aminobutanoylamino)-2-(3-aminoprop-1-ynyl)benzoate is sourced from PubChem (CID 172548832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).