[2-oxo-2-(pentan-3-ylamino)ethyl] 3-amino-5-methoxybenzoate

C15H22N2O4 — CID 81095128

IUPAC[2-oxo-2-(pentan-3-ylamino)ethyl] 3-amino-5-methoxybenzoate
SMILESCCC(CC)NC(=O)COC(=O)c1cc(N)cc(OC)c1
InChIInChI=1S/C15H22N2O4/c1-4-12(5-2)17-14(18)9-21-15(19)10-6-11(16)8-13(7-10)20-3/h6-8,12H,4-5,9,16H2,1-3H3,(H,17,18)
InChIKeyGMZPSBQDQCDGNV-UHFFFAOYSA-N
MW294.35 g/mol
LogP1.74
Rot. Bonds7

About [2-oxo-2-(pentan-3-ylamino)ethyl] 3-amino-5-methoxybenzoate

[2-oxo-2-(pentan-3-ylamino)ethyl] 3-amino-5-methoxybenzoate (PubChem CID 81095128) has the molecular formula C15H22N2O4 and a molecular weight of 294.35 g/mol. Its IUPAC name is [2-oxo-2-(pentan-3-ylamino)ethyl] 3-amino-5-methoxybenzoate.

Molecular Properties

Compound Name[2-oxo-2-(pentan-3-ylamino)ethyl] 3-amino-5-methoxybenzoate
PubChem CID81095128
Molecular FormulaC15H22N2O4
Molecular Weight294.35 g/mol
Exact Mass294.16
IUPAC Name[2-oxo-2-(pentan-3-ylamino)ethyl] 3-amino-5-methoxybenzoate
SMILESCCC(CC)NC(=O)COC(=O)c1cc(N)cc(OC)c1
InChIInChI=1S/C15H22N2O4/c1-4-12(5-2)17-14(18)9-21-15(19)10-6-11(16)8-13(7-10)20-3/h6-8,12H,4-5,9,16H2,1-3H3,(H,17,18)
InChIKeyGMZPSBQDQCDGNV-UHFFFAOYSA-N
XLogP1.74
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 51.74
H-Bond Donors ≤ 52
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] 3,5-diaminobenzoate
CID 61490108
[2-oxo-2-(propan-2-ylamino)ethyl] 3,5-dimethoxybenzoate
CID 2516356
[2-(3-methylbutylamino)-2-oxoethyl] 3-amino-5-methoxybenzoate
CID 81093824
(2-ethoxy-2-oxoethyl) 3-amino-5-methoxybenzoate
CID 81091460
[2-(butan-2-ylamino)-2-oxoethyl] 3,5-diaminobenzoate
CID 61320645
3-amino-5-methoxy-N-(1-methoxybutan-2-yl)benzamide
CID 81091859
[2-(cyclopentylamino)-2-oxoethyl] 3-amino-5-methoxybenzoate
CID 81095131
[2-oxo-2-(propylamino)ethyl] 3,5-dimethoxybenzoate
CID 2516393
[2-[methyl(propan-2-yl)amino]-2-oxoethyl] 3-amino-5-methoxybenzoate
CID 81092336
[2-oxo-2-(pentan-3-ylamino)ethyl] 3-amino-5-fluoro-4-methylbenzoate
CID 61489712
[2-oxo-2-(pentan-3-ylamino)ethyl] 2-fluoro-4-methoxybenzoate
CID 7887676
[2-oxo-2-(pentan-3-ylamino)ethyl] 3-chloro-4-ethoxy-5-methoxybenzoate
CID 7253728

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(pentan-3-ylamino)ethyl] 3-amino-5-methoxybenzoate?
The IUPAC name of [2-oxo-2-(pentan-3-ylamino)ethyl] 3-amino-5-methoxybenzoate (CID 81095128) is [2-oxo-2-(pentan-3-ylamino)ethyl] 3-amino-5-methoxybenzoate.
What is the SMILES notation for [2-oxo-2-(pentan-3-ylamino)ethyl] 3-amino-5-methoxybenzoate?
The canonical SMILES for [2-oxo-2-(pentan-3-ylamino)ethyl] 3-amino-5-methoxybenzoate is CCC(CC)NC(=O)COC(=O)c1cc(N)cc(OC)c1.
What is the InChIKey of [2-oxo-2-(pentan-3-ylamino)ethyl] 3-amino-5-methoxybenzoate?
The InChIKey is GMZPSBQDQCDGNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4/c1-4-12(5-2)17-14(18)9-21-15(19)10-6-11(16)8-13(7-10)20-3/h6-8,12H,4-5,9,16H2,1-3H3,(H,17,18).
What are the key properties of [2-oxo-2-(pentan-3-ylamino)ethyl] 3-amino-5-methoxybenzoate?
[2-oxo-2-(pentan-3-ylamino)ethyl] 3-amino-5-methoxybenzoate has a molecular weight of 294.35 g/mol, XLogP of 1.74, 7 rotatable bonds, 2 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-amino-5-methoxybenzoate is sourced from PubChem (CID 81095128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).