[2-[[(2S)-5-methylhexan-2-yl]amino]-2-oxoethyl] 4-nitrobenzoate

C16H22N2O5 — CID 9008540

IUPAC[2-[[(2S)-5-methylhexan-2-yl]amino]-2-oxoethyl] 4-nitrobenzoate
SMILESCC(C)CC[C@H](C)NC(=O)COC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H22N2O5/c1-11(2)4-5-12(3)17-15(19)10-23-16(20)13-6-8-14(9-7-13)18(21)22/h6-9,11-12H,4-5,10H2,1-3H3,(H,17,19)/t12-/m0/s1
InChIKeyNGMRWHQNDDUSTB-LBPRGKRZSA-N
MW322.36 g/mol
LogP2.69
Rot. Bonds8

About [2-[[(2S)-5-methylhexan-2-yl]amino]-2-oxoethyl] 4-nitrobenzoate

[2-[[(2S)-5-methylhexan-2-yl]amino]-2-oxoethyl] 4-nitrobenzoate (PubChem CID 9008540) has the molecular formula C16H22N2O5 and a molecular weight of 322.36 g/mol. Its IUPAC name is [2-[[(2S)-5-methylhexan-2-yl]amino]-2-oxoethyl] 4-nitrobenzoate.

Molecular Properties

Compound Name[2-[[(2S)-5-methylhexan-2-yl]amino]-2-oxoethyl] 4-nitrobenzoate
PubChem CID9008540
Molecular FormulaC16H22N2O5
Molecular Weight322.36 g/mol
Exact Mass322.15
IUPAC Name[2-[[(2S)-5-methylhexan-2-yl]amino]-2-oxoethyl] 4-nitrobenzoate
SMILESCC(C)CC[C@H](C)NC(=O)COC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H22N2O5/c1-11(2)4-5-12(3)17-15(19)10-23-16(20)13-6-8-14(9-7-13)18(21)22/h6-9,11-12H,4-5,10H2,1-3H3,(H,17,19)/t12-/m0/s1
InChIKeyNGMRWHQNDDUSTB-LBPRGKRZSA-N
XLogP2.69
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 52.69
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)-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-nitrobenzoate
CID 2640474
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[2-oxo-2-[[(2R)-1-oxo-1-(propylamino)propan-2-yl]amino]ethyl] 4-nitrobenzoate
CID 9008398
[2-[[(2R)-5-methylhexan-2-yl]amino]-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
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propan-2-yl 4-[[2-(4-nitrobenzoyl)oxyacetyl]amino]benzoate
CID 7859404
[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 2-(4-nitrophenoxy)acetate
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[2-(ethoxycarbonylamino)-2-oxoethyl] 4-nitrobenzoate
CID 2501944
2-(4-nitrophenoxy)-N-pentan-2-ylacetamide
CID 4810369
2-(2-chloro-4-nitrophenoxy)-N-[(2R)-5-methylhexan-2-yl]acetamide
CID 8587936
[2-[1-(2,5-dimethoxyphenyl)ethylamino]-2-oxoethyl] 4-nitrobenzoate
CID 55397486
4-amino-N-(5-methylhexan-2-yl)-3-nitrobenzamide
CID 60715123
3-methylbutyl 4-[(4-nitrobenzoyl)amino]benzoate
CID 1118991

Frequently Asked Questions

What is the IUPAC name of [2-[[(2S)-5-methylhexan-2-yl]amino]-2-oxoethyl] 4-nitrobenzoate?
The IUPAC name of [2-[[(2S)-5-methylhexan-2-yl]amino]-2-oxoethyl] 4-nitrobenzoate (CID 9008540) is [2-[[(2S)-5-methylhexan-2-yl]amino]-2-oxoethyl] 4-nitrobenzoate.
What is the SMILES notation for [2-[[(2S)-5-methylhexan-2-yl]amino]-2-oxoethyl] 4-nitrobenzoate?
The canonical SMILES for [2-[[(2S)-5-methylhexan-2-yl]amino]-2-oxoethyl] 4-nitrobenzoate is CC(C)CC[C@H](C)NC(=O)COC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [2-[[(2S)-5-methylhexan-2-yl]amino]-2-oxoethyl] 4-nitrobenzoate?
The InChIKey is NGMRWHQNDDUSTB-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H22N2O5/c1-11(2)4-5-12(3)17-15(19)10-23-16(20)13-6-8-14(9-7-13)18(21)22/h6-9,11-12H,4-5,10H2,1-3H3,(H,17,19)/t12-/m0/s1.
What are the key properties of [2-[[(2S)-5-methylhexan-2-yl]amino]-2-oxoethyl] 4-nitrobenzoate?
[2-[[(2S)-5-methylhexan-2-yl]amino]-2-oxoethyl] 4-nitrobenzoate has a molecular weight of 322.36 g/mol, XLogP of 2.69, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2S)-5-methylhexan-2-yl]amino]-2-oxoethyl] 4-nitrobenzoate is sourced from PubChem (CID 9008540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).