[(2S)-1-cyanopropan-2-yl] (2S)-6-imino-2-[[(2S)-2-methoxypropanoyl]amino]-5-oxohexanoate

C14H21N3O5 — CID 167015121

IUPAC[(2S)-1-cyanopropan-2-yl] (2S)-6-imino-2-[[(2S)-2-methoxypropanoyl]amino]-5-oxohexanoate
SMILES[H]/N=C/C(=O)CC[C@H](NC(=O)[C@H](C)OC)C(=O)O[C@@H](C)CC#N
InChIInChI=1S/C14H21N3O5/c1-9(6-7-15)22-14(20)12(5-4-11(18)8-16)17-13(19)10(2)21-3/h8-10,12,16H,4-6H2,1-3H3,(H,17,19)/b16-8+/t9-,10-,12-/m0/s1
InChIKeyCJXNBPSGMMIGIR-KTNPVYTESA-N
MW311.34 g/mol
LogP0.35
Rot. Bonds10

About [(2S)-1-cyanopropan-2-yl] (2S)-6-imino-2-[[(2S)-2-methoxypropanoyl]amino]-5-oxohexanoate

[(2S)-1-cyanopropan-2-yl] (2S)-6-imino-2-[[(2S)-2-methoxypropanoyl]amino]-5-oxohexanoate (PubChem CID 167015121) has the molecular formula C14H21N3O5 and a molecular weight of 311.34 g/mol. Its IUPAC name is [(2S)-1-cyanopropan-2-yl] (2S)-6-imino-2-[[(2S)-2-methoxypropanoyl]amino]-5-oxohexanoate.

Molecular Properties

Compound Name[(2S)-1-cyanopropan-2-yl] (2S)-6-imino-2-[[(2S)-2-methoxypropanoyl]amino]-5-oxohexanoate
PubChem CID167015121
Molecular FormulaC14H21N3O5
Molecular Weight311.34 g/mol
Exact Mass311.15
IUPAC Name[(2S)-1-cyanopropan-2-yl] (2S)-6-imino-2-[[(2S)-2-methoxypropanoyl]amino]-5-oxohexanoate
SMILES[H]/N=C/C(=O)CC[C@H](NC(=O)[C@H](C)OC)C(=O)O[C@@H](C)CC#N
InChIInChI=1S/C14H21N3O5/c1-9(6-7-15)22-14(20)12(5-4-11(18)8-16)17-13(19)10(2)21-3/h8-10,12,16H,4-6H2,1-3H3,(H,17,19)/b16-8+/t9-,10-,12-/m0/s1
InChIKeyCJXNBPSGMMIGIR-KTNPVYTESA-N
XLogP0.35
TPSA129.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze [(2S)-1-cyanopropan-2-yl] (2S)-6-imino-2-[[(2S)-2-methoxypropanoyl]amino]-5-oxohexanoate with MolForge

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Related Compounds

[(2S)-4,4,4-trifluorobutan-2-yl] (2S)-6-imino-2-[[(2S)-2-methoxypropanoyl]amino]-5-oxohexanoate
CID 170445958
methoxymethyl (2S)-6-imino-2-[[(2R)-2-methoxypropanoyl]amino]-5-oxohexanoate
CID 167014854
trifluoromethyl (2S)-6-imino-2-[[(2R)-2-methoxypropanoyl]amino]-5-oxohexanoate
CID 170446005
cycloheptyl (2S)-6-imino-2-[[(2R)-2-methoxypropanoyl]amino]-5-oxohexanoate
CID 167014896
propan-2-yl (2S)-2-[[(2S)-3-hydroxy-2-methylpropanoyl]amino]-6-imino-5-oxohexanoate
CID 167015808
propan-2-yl (2S)-2-[[(2S)-2-(2,2-dimethylpropanoyloxy)propanoyl]amino]-6-imino-5-oxohexanoate
CID 167015094
propan-2-yl (2S)-6-imino-2-[[(2S)-2-methoxypentanoyl]amino]-5-oxohexanoate
CID 167014874
propan-2-yl (2S)-6-imino-2-[[(2S)-2-methoxy-4-methylpentanoyl]amino]-5-oxohexanoate
CID 167014856
propan-2-yl (2S)-6-imino-2-[[(2S)-3-methyl-2-sulfanylbutanoyl]amino]-5-oxohexanoate
CID 167014909
[(1S)-1-cyanoethyl] (2S)-6-diazo-2-[[(2R)-2-methoxypropanoyl]amino]-5-oxohexanoate
CID 170443886
propan-2-yl (2S)-2-[[(2S)-3-(5-cyano-1H-indol-3-yl)-2-methoxypropanoyl]amino]-6-imino-5-oxohexanoate
CID 167015168
propan-2-yl (2S)-6-imino-5-oxo-2-[[(2S)-2-propan-2-yloxypentanoyl]amino]hexanoate
CID 167014877

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-cyanopropan-2-yl] (2S)-6-imino-2-[[(2S)-2-methoxypropanoyl]amino]-5-oxohexanoate?
The IUPAC name of [(2S)-1-cyanopropan-2-yl] (2S)-6-imino-2-[[(2S)-2-methoxypropanoyl]amino]-5-oxohexanoate (CID 167015121) is [(2S)-1-cyanopropan-2-yl] (2S)-6-imino-2-[[(2S)-2-methoxypropanoyl]amino]-5-oxohexanoate.
What is the SMILES notation for [(2S)-1-cyanopropan-2-yl] (2S)-6-imino-2-[[(2S)-2-methoxypropanoyl]amino]-5-oxohexanoate?
The canonical SMILES for [(2S)-1-cyanopropan-2-yl] (2S)-6-imino-2-[[(2S)-2-methoxypropanoyl]amino]-5-oxohexanoate is [H]/N=C/C(=O)CC[C@H](NC(=O)[C@H](C)OC)C(=O)O[C@@H](C)CC#N.
What is the InChIKey of [(2S)-1-cyanopropan-2-yl] (2S)-6-imino-2-[[(2S)-2-methoxypropanoyl]amino]-5-oxohexanoate?
The InChIKey is CJXNBPSGMMIGIR-KTNPVYTESA-N. The full InChI is InChI=1S/C14H21N3O5/c1-9(6-7-15)22-14(20)12(5-4-11(18)8-16)17-13(19)10(2)21-3/h8-10,12,16H,4-6H2,1-3H3,(H,17,19)/b16-8+/t9-,10-,12-/m0/s1.
What are the key properties of [(2S)-1-cyanopropan-2-yl] (2S)-6-imino-2-[[(2S)-2-methoxypropanoyl]amino]-5-oxohexanoate?
[(2S)-1-cyanopropan-2-yl] (2S)-6-imino-2-[[(2S)-2-methoxypropanoyl]amino]-5-oxohexanoate has a molecular weight of 311.34 g/mol, XLogP of 0.35, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-cyanopropan-2-yl] (2S)-6-imino-2-[[(2S)-2-methoxypropanoyl]amino]-5-oxohexanoate is sourced from PubChem (CID 167015121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).