propan-2-yl (2S)-6-imino-2-[[(2S)-2-methoxy-4-methylpentanoyl]amino]-5-oxohexanoate

C16H28N2O5 — CID 167014856

IUPACpropan-2-yl (2S)-6-imino-2-[[(2S)-2-methoxy-4-methylpentanoyl]amino]-5-oxohexanoate
SMILES[H]/N=C/C(=O)CC[C@H](NC(=O)[C@H](CC(C)C)OC)C(=O)OC(C)C
InChIInChI=1S/C16H28N2O5/c1-10(2)8-14(22-5)15(20)18-13(7-6-12(19)9-17)16(21)23-11(3)4/h9-11,13-14,17H,6-8H2,1-5H3,(H,18,20)/b17-9+/t13-,14-/m0/s1
InChIKeyKQVKJWSTJSGLRE-VLVDCKQDSA-N
MW328.41 g/mol
LogP1.48
Rot. Bonds11

About propan-2-yl (2S)-6-imino-2-[[(2S)-2-methoxy-4-methylpentanoyl]amino]-5-oxohexanoate

propan-2-yl (2S)-6-imino-2-[[(2S)-2-methoxy-4-methylpentanoyl]amino]-5-oxohexanoate (PubChem CID 167014856) has the molecular formula C16H28N2O5 and a molecular weight of 328.41 g/mol. Its IUPAC name is propan-2-yl (2S)-6-imino-2-[[(2S)-2-methoxy-4-methylpentanoyl]amino]-5-oxohexanoate.

Molecular Properties

Compound Namepropan-2-yl (2S)-6-imino-2-[[(2S)-2-methoxy-4-methylpentanoyl]amino]-5-oxohexanoate
PubChem CID167014856
Molecular FormulaC16H28N2O5
Molecular Weight328.41 g/mol
Exact Mass328.20
IUPAC Namepropan-2-yl (2S)-6-imino-2-[[(2S)-2-methoxy-4-methylpentanoyl]amino]-5-oxohexanoate
SMILES[H]/N=C/C(=O)CC[C@H](NC(=O)[C@H](CC(C)C)OC)C(=O)OC(C)C
InChIInChI=1S/C16H28N2O5/c1-10(2)8-14(22-5)15(20)18-13(7-6-12(19)9-17)16(21)23-11(3)4/h9-11,13-14,17H,6-8H2,1-5H3,(H,18,20)/b17-9+/t13-,14-/m0/s1
InChIKeyKQVKJWSTJSGLRE-VLVDCKQDSA-N
XLogP1.48
TPSA105.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze propan-2-yl (2S)-6-imino-2-[[(2S)-2-methoxy-4-methylpentanoyl]amino]-5-oxohexanoate with MolForge

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Launch Full Analysis

Related Compounds

propan-2-yl (2S)-6-imino-2-[[(2S)-2-methoxypentanoyl]amino]-5-oxohexanoate
CID 167014874
propan-2-yl (2S)-2-[[(2S)-3-hydroxy-2-methylpropanoyl]amino]-6-imino-5-oxohexanoate
CID 167015808
propan-2-yl (2S)-6-imino-5-oxo-2-[[(2S)-2-propan-2-yloxypentanoyl]amino]hexanoate
CID 167014877
propan-2-yl (2S)-6-imino-2-[[(2S)-3-methyl-2-sulfanylbutanoyl]amino]-5-oxohexanoate
CID 167014909
propan-2-yl (2S)-6-imino-2-[[(2S)-2-methoxy-2-(1H-pyrrol-2-yl)acetyl]amino]-5-oxohexanoate
CID 170445453
propan-2-yl (2S)-2-[[(2S)-2-(2,2-dimethylpropanoyloxy)propanoyl]amino]-6-imino-5-oxohexanoate
CID 167015094
propan-2-yl (2S)-2-(3-hydroxypropanoylamino)-6-imino-5-oxohexanoate
CID 167015814
propan-2-yl (2S)-6-imino-2-[[(2R)-2-methoxy-3-(1-methylindol-3-yl)propanoyl]amino]-5-oxohexanoate
CID 167015206
propan-2-yl (2S)-2-[[(2S)-2,4-bis(methylsulfanyl)butanoyl]amino]-6-imino-5-oxohexanoate
CID 167015747
propan-2-yl (2S)-2-[[(2S)-2-ethoxy-3-phenylpropanoyl]amino]-6-imino-5-oxohexanoate
CID 167015106
propan-2-yl (2S)-2-[[(2S)-3-(5-fluoro-1H-indol-3-yl)-2-methoxypropanoyl]amino]-6-imino-5-oxohexanoate
CID 167015308
methoxymethyl (2S)-6-imino-2-[[(2R)-2-methoxypropanoyl]amino]-5-oxohexanoate
CID 167014854

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-6-imino-2-[[(2S)-2-methoxy-4-methylpentanoyl]amino]-5-oxohexanoate?
The IUPAC name of propan-2-yl (2S)-6-imino-2-[[(2S)-2-methoxy-4-methylpentanoyl]amino]-5-oxohexanoate (CID 167014856) is propan-2-yl (2S)-6-imino-2-[[(2S)-2-methoxy-4-methylpentanoyl]amino]-5-oxohexanoate.
What is the SMILES notation for propan-2-yl (2S)-6-imino-2-[[(2S)-2-methoxy-4-methylpentanoyl]amino]-5-oxohexanoate?
The canonical SMILES for propan-2-yl (2S)-6-imino-2-[[(2S)-2-methoxy-4-methylpentanoyl]amino]-5-oxohexanoate is [H]/N=C/C(=O)CC[C@H](NC(=O)[C@H](CC(C)C)OC)C(=O)OC(C)C.
What is the InChIKey of propan-2-yl (2S)-6-imino-2-[[(2S)-2-methoxy-4-methylpentanoyl]amino]-5-oxohexanoate?
The InChIKey is KQVKJWSTJSGLRE-VLVDCKQDSA-N. The full InChI is InChI=1S/C16H28N2O5/c1-10(2)8-14(22-5)15(20)18-13(7-6-12(19)9-17)16(21)23-11(3)4/h9-11,13-14,17H,6-8H2,1-5H3,(H,18,20)/b17-9+/t13-,14-/m0/s1.
What are the key properties of propan-2-yl (2S)-6-imino-2-[[(2S)-2-methoxy-4-methylpentanoyl]amino]-5-oxohexanoate?
propan-2-yl (2S)-6-imino-2-[[(2S)-2-methoxy-4-methylpentanoyl]amino]-5-oxohexanoate has a molecular weight of 328.41 g/mol, XLogP of 1.48, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2S)-6-imino-2-[[(2S)-2-methoxy-4-methylpentanoyl]amino]-5-oxohexanoate is sourced from PubChem (CID 167014856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).