[(2S)-1-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 4-nitrobenzoate

C16H19N3O5 — CID 7834905

IUPAC[(2S)-1-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 4-nitrobenzoate
SMILESCC(C)[C@](C)(C#N)NC(=O)[C@H](C)OC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H19N3O5/c1-10(2)16(4,9-17)18-14(20)11(3)24-15(21)12-5-7-13(8-6-12)19(22)23/h5-8,10-11H,1-4H3,(H,18,20)/t11-,16-/m0/s1
InChIKeyXXSSSRWUXAQJAO-ZBEGNZNMSA-N
MW333.34 g/mol
LogP2.19
Rot. Bonds6

About [(2S)-1-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 4-nitrobenzoate

[(2S)-1-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 4-nitrobenzoate (PubChem CID 7834905) has the molecular formula C16H19N3O5 and a molecular weight of 333.34 g/mol. Its IUPAC name is [(2S)-1-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 4-nitrobenzoate.

Molecular Properties

Compound Name[(2S)-1-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 4-nitrobenzoate
PubChem CID7834905
Molecular FormulaC16H19N3O5
Molecular Weight333.34 g/mol
Exact Mass333.13
IUPAC Name[(2S)-1-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 4-nitrobenzoate
SMILESCC(C)[C@](C)(C#N)NC(=O)[C@H](C)OC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H19N3O5/c1-10(2)16(4,9-17)18-14(20)11(3)24-15(21)12-5-7-13(8-6-12)19(22)23/h5-8,10-11H,1-4H3,(H,18,20)/t11-,16-/m0/s1
InChIKeyXXSSSRWUXAQJAO-ZBEGNZNMSA-N
XLogP2.19
TPSA122.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.34
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(2S)-1-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 4-nitrobenzoate with MolForge

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Launch Full Analysis

Related Compounds

[(2S)-1-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 4-acetamidobenzoate
CID 7949905
[1-[(2-cyano-3-methylbutan-2-yl)amino]-1-oxopropan-2-yl] 2-amino-4-nitrobenzoate
CID 18100389
[(2S)-1-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 4-(dimethylamino)benzoate
CID 8534406
[(2S)-1-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 7852691
[(2R)-1-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 4-(difluoromethylsulfonyl)benzoate
CID 7679992
[1-[(2-cyano-3-methylbutan-2-yl)amino]-1-oxopropan-2-yl] 4-(acetamidomethyl)benzoate
CID 18128343
[(2R)-1-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 3,4-dimethoxybenzoate
CID 42016238
(2S)-N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-(3-nitrophenoxy)propanamide
CID 7865335
[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-nitrobenzoate
CID 7834848
[1-[(2-cyano-3-methylbutan-2-yl)amino]-1-oxopropan-2-yl] 2-(2-nitrophenoxy)acetate
CID 46790063
[1-[(2-cyano-3-methylbutan-2-yl)amino]-1-oxopropan-2-yl] 3-methylfuran-2-carboxylate
CID 18128445
[(2R)-1-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
CID 7625957

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 4-nitrobenzoate?
The IUPAC name of [(2S)-1-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 4-nitrobenzoate (CID 7834905) is [(2S)-1-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 4-nitrobenzoate.
What is the SMILES notation for [(2S)-1-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 4-nitrobenzoate?
The canonical SMILES for [(2S)-1-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 4-nitrobenzoate is CC(C)[C@](C)(C#N)NC(=O)[C@H](C)OC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [(2S)-1-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 4-nitrobenzoate?
The InChIKey is XXSSSRWUXAQJAO-ZBEGNZNMSA-N. The full InChI is InChI=1S/C16H19N3O5/c1-10(2)16(4,9-17)18-14(20)11(3)24-15(21)12-5-7-13(8-6-12)19(22)23/h5-8,10-11H,1-4H3,(H,18,20)/t11-,16-/m0/s1.
What are the key properties of [(2S)-1-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 4-nitrobenzoate?
[(2S)-1-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 4-nitrobenzoate has a molecular weight of 333.34 g/mol, XLogP of 2.19, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 4-nitrobenzoate is sourced from PubChem (CID 7834905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).