[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-nitrobenzoate

C14H18N2O5 — CID 2640474

IUPAC[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-nitrobenzoate
SMILESCC(C)[C@H](C)NC(=O)COC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H18N2O5/c1-9(2)10(3)15-13(17)8-21-14(18)11-4-6-12(7-5-11)16(19)20/h4-7,9-10H,8H2,1-3H3,(H,15,17)/t10-/m0/s1
InChIKeyBVMQTGAPKJIUEI-JTQLQIEISA-N
MW294.31 g/mol
LogP1.91
Rot. Bonds6

About [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-nitrobenzoate

[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-nitrobenzoate (PubChem CID 2640474) has the molecular formula C14H18N2O5 and a molecular weight of 294.31 g/mol. Its IUPAC name is [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-nitrobenzoate.

Molecular Properties

Compound Name[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-nitrobenzoate
PubChem CID2640474
Molecular FormulaC14H18N2O5
Molecular Weight294.31 g/mol
Exact Mass294.12
IUPAC Name[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-nitrobenzoate
SMILESCC(C)[C@H](C)NC(=O)COC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H18N2O5/c1-9(2)10(3)15-13(17)8-21-14(18)11-4-6-12(7-5-11)16(19)20/h4-7,9-10H,8H2,1-3H3,(H,15,17)/t10-/m0/s1
InChIKeyBVMQTGAPKJIUEI-JTQLQIEISA-N
XLogP1.91
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-[[(2S)-5-methylhexan-2-yl]amino]-2-oxoethyl] 4-nitrobenzoate
CID 9008540
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-methyl-4-nitrobenzoate
CID 2645806
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-amino-4-nitrobenzoate
CID 7148919
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-bromo-3-nitrobenzoate
CID 7725919
[2-oxo-2-[[(2R)-1-oxo-1-(propylamino)propan-2-yl]amino]ethyl] 4-nitrobenzoate
CID 9008398
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 2640139
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 2640140
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-(4-hydroxyphenyl)benzoate
CID 2647035
[2-(3-methylbutan-2-ylamino)-2-oxoethyl] 4-benzoylbenzoate
CID 42976669
propan-2-yl 4-[[2-(4-nitrobenzoyl)oxyacetyl]amino]benzoate
CID 7859404
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-(diethylsulfamoyl)benzoate
CID 7377113
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-ethoxybenzoate
CID 2645754

Frequently Asked Questions

What is the IUPAC name of [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-nitrobenzoate?
The IUPAC name of [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-nitrobenzoate (CID 2640474) is [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-nitrobenzoate.
What is the SMILES notation for [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-nitrobenzoate?
The canonical SMILES for [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-nitrobenzoate is CC(C)[C@H](C)NC(=O)COC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-nitrobenzoate?
The InChIKey is BVMQTGAPKJIUEI-JTQLQIEISA-N. The full InChI is InChI=1S/C14H18N2O5/c1-9(2)10(3)15-13(17)8-21-14(18)11-4-6-12(7-5-11)16(19)20/h4-7,9-10H,8H2,1-3H3,(H,15,17)/t10-/m0/s1.
What are the key properties of [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-nitrobenzoate?
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-nitrobenzoate has a molecular weight of 294.31 g/mol, XLogP of 1.91, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-nitrobenzoate is sourced from PubChem (CID 2640474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).