[2-oxo-2-(pentan-3-ylamino)ethyl] 3,5-diaminobenzoate

C14H21N3O3 — CID 61490108

IUPAC[2-oxo-2-(pentan-3-ylamino)ethyl] 3,5-diaminobenzoate
SMILESCCC(CC)NC(=O)COC(=O)c1cc(N)cc(N)c1
InChIInChI=1S/C14H21N3O3/c1-3-12(4-2)17-13(18)8-20-14(19)9-5-10(15)7-11(16)6-9/h5-7,12H,3-4,8,15-16H2,1-2H3,(H,17,18)
InChIKeyQCBQADPMIUEPRK-UHFFFAOYSA-N
MW279.34 g/mol
LogP1.31
Rot. Bonds6

About [2-oxo-2-(pentan-3-ylamino)ethyl] 3,5-diaminobenzoate

[2-oxo-2-(pentan-3-ylamino)ethyl] 3,5-diaminobenzoate (PubChem CID 61490108) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is [2-oxo-2-(pentan-3-ylamino)ethyl] 3,5-diaminobenzoate.

Molecular Properties

Compound Name[2-oxo-2-(pentan-3-ylamino)ethyl] 3,5-diaminobenzoate
PubChem CID61490108
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC Name[2-oxo-2-(pentan-3-ylamino)ethyl] 3,5-diaminobenzoate
SMILESCCC(CC)NC(=O)COC(=O)c1cc(N)cc(N)c1
InChIInChI=1S/C14H21N3O3/c1-3-12(4-2)17-13(18)8-20-14(19)9-5-10(15)7-11(16)6-9/h5-7,12H,3-4,8,15-16H2,1-2H3,(H,17,18)
InChIKeyQCBQADPMIUEPRK-UHFFFAOYSA-N
XLogP1.31
TPSA107.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-2-(pentan-3-ylamino)ethyl] 3-amino-5-methoxybenzoate
CID 81095128
[2-(butan-2-ylamino)-2-oxoethyl] 3,5-diaminobenzoate
CID 61320645
[2-oxo-2-(pentan-3-ylamino)ethyl] 3-amino-5-fluoro-4-methylbenzoate
CID 61489712
[2-oxo-2-(pentan-3-ylamino)ethyl] 4-(carbamoylamino)benzoate
CID 2527364
[2-oxo-2-(pentan-3-ylamino)ethyl] 5-amino-2-methylpyridine-3-carboxylate
CID 61490232
[2-oxo-2-(pentan-3-ylamino)ethyl] 3-chloro-4-ethoxy-5-methoxybenzoate
CID 7253728
2-ethylbutyl 3,5-diaminobenzoate
CID 82929650
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 3,4,5-triethoxybenzoate
CID 7860383
[2-oxo-2-(pentan-3-ylamino)ethyl] 2-hydroxy-5-methylbenzoate
CID 7771336
[2-oxo-2-(pentan-3-ylamino)ethyl] 3-amino-2-methylbenzoate
CID 61490234
[2-oxo-2-(pentan-3-ylamino)ethyl] 4-methylsulfanyl-3-nitrobenzoate
CID 7678216
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 3,5-dimethylbenzoate
CID 2645737

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(pentan-3-ylamino)ethyl] 3,5-diaminobenzoate?
The IUPAC name of [2-oxo-2-(pentan-3-ylamino)ethyl] 3,5-diaminobenzoate (CID 61490108) is [2-oxo-2-(pentan-3-ylamino)ethyl] 3,5-diaminobenzoate.
What is the SMILES notation for [2-oxo-2-(pentan-3-ylamino)ethyl] 3,5-diaminobenzoate?
The canonical SMILES for [2-oxo-2-(pentan-3-ylamino)ethyl] 3,5-diaminobenzoate is CCC(CC)NC(=O)COC(=O)c1cc(N)cc(N)c1.
What is the InChIKey of [2-oxo-2-(pentan-3-ylamino)ethyl] 3,5-diaminobenzoate?
The InChIKey is QCBQADPMIUEPRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3/c1-3-12(4-2)17-13(18)8-20-14(19)9-5-10(15)7-11(16)6-9/h5-7,12H,3-4,8,15-16H2,1-2H3,(H,17,18).
What are the key properties of [2-oxo-2-(pentan-3-ylamino)ethyl] 3,5-diaminobenzoate?
[2-oxo-2-(pentan-3-ylamino)ethyl] 3,5-diaminobenzoate has a molecular weight of 279.34 g/mol, XLogP of 1.31, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(pentan-3-ylamino)ethyl] 3,5-diaminobenzoate is sourced from PubChem (CID 61490108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).