[2-(butan-2-ylamino)-2-oxoethyl] 3-amino-2-methylbenzoate

C14H20N2O3 — CID 61320756

IUPAC[2-(butan-2-ylamino)-2-oxoethyl] 3-amino-2-methylbenzoate
SMILESCCC(C)NC(=O)COC(=O)c1cccc(N)c1C
InChIInChI=1S/C14H20N2O3/c1-4-9(2)16-13(17)8-19-14(18)11-6-5-7-12(15)10(11)3/h5-7,9H,4,8,15H2,1-3H3,(H,16,17)
InChIKeyLYUCFGARAINZNQ-UHFFFAOYSA-N
MW264.32 g/mol
LogP1.65
Rot. Bonds5

About [2-(butan-2-ylamino)-2-oxoethyl] 3-amino-2-methylbenzoate

[2-(butan-2-ylamino)-2-oxoethyl] 3-amino-2-methylbenzoate (PubChem CID 61320756) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is [2-(butan-2-ylamino)-2-oxoethyl] 3-amino-2-methylbenzoate.

Molecular Properties

Compound Name[2-(butan-2-ylamino)-2-oxoethyl] 3-amino-2-methylbenzoate
PubChem CID61320756
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC Name[2-(butan-2-ylamino)-2-oxoethyl] 3-amino-2-methylbenzoate
SMILESCCC(C)NC(=O)COC(=O)c1cccc(N)c1C
InChIInChI=1S/C14H20N2O3/c1-4-9(2)16-13(17)8-19-14(18)11-6-5-7-12(15)10(11)3/h5-7,9H,4,8,15H2,1-3H3,(H,16,17)
InChIKeyLYUCFGARAINZNQ-UHFFFAOYSA-N
XLogP1.65
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-2-methylbenzoate
CID 61490234
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 2564315
3-amino-N-[3-(butan-2-ylamino)-3-oxopropyl]-2-methylbenzamide
CID 61140590
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 2-amino-5-chlorobenzoate
CID 7471728
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 2,5-dimethylbenzoate
CID 2519664
[2-(2-methoxyethylamino)-2-oxoethyl] 3-amino-2-methylbenzoate
CID 61485788
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 2-hydroxy-4-methylbenzoate
CID 2611575
[2-(1-methoxypropan-2-ylamino)-2-oxoethyl] 3-amino-2-chlorobenzoate
CID 115936108
4-O-[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 7296484
[2-(butan-2-ylamino)-2-oxoethyl] 5-aminopyridine-2-carboxylate
CID 81316734
[2-(butan-2-ylamino)-2-oxoethyl] 2-methylquinoline-4-carboxylate
CID 18074137
[2-(butan-2-ylamino)-2-oxoethyl] 3,5-diaminobenzoate
CID 61320645

Frequently Asked Questions

What is the IUPAC name of [2-(butan-2-ylamino)-2-oxoethyl] 3-amino-2-methylbenzoate?
The IUPAC name of [2-(butan-2-ylamino)-2-oxoethyl] 3-amino-2-methylbenzoate (CID 61320756) is [2-(butan-2-ylamino)-2-oxoethyl] 3-amino-2-methylbenzoate.
What is the SMILES notation for [2-(butan-2-ylamino)-2-oxoethyl] 3-amino-2-methylbenzoate?
The canonical SMILES for [2-(butan-2-ylamino)-2-oxoethyl] 3-amino-2-methylbenzoate is CCC(C)NC(=O)COC(=O)c1cccc(N)c1C.
What is the InChIKey of [2-(butan-2-ylamino)-2-oxoethyl] 3-amino-2-methylbenzoate?
The InChIKey is LYUCFGARAINZNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-4-9(2)16-13(17)8-19-14(18)11-6-5-7-12(15)10(11)3/h5-7,9H,4,8,15H2,1-3H3,(H,16,17).
What are the key properties of [2-(butan-2-ylamino)-2-oxoethyl] 3-amino-2-methylbenzoate?
[2-(butan-2-ylamino)-2-oxoethyl] 3-amino-2-methylbenzoate has a molecular weight of 264.32 g/mol, XLogP of 1.65, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(butan-2-ylamino)-2-oxoethyl] 3-amino-2-methylbenzoate is sourced from PubChem (CID 61320756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).