propan-2-yl (2S)-6-imino-2-[[(3R)-oxane-3-carbonyl]amino]-5-oxohexanoate

C15H24N2O5 — CID 167015701

IUPACpropan-2-yl (2S)-6-imino-2-[[(3R)-oxane-3-carbonyl]amino]-5-oxohexanoate
SMILES[H]/N=C/C(=O)CC[C@H](NC(=O)[C@@H]1CCCOC1)C(=O)OC(C)C
InChIInChI=1S/C15H24N2O5/c1-10(2)22-15(20)13(6-5-12(18)8-16)17-14(19)11-4-3-7-21-9-11/h8,10-11,13,16H,3-7,9H2,1-2H3,(H,17,19)/b16-8+/t11-,13+/m1/s1
InChIKeyITQAYNJJHMQXDK-YGCDNIIBSA-N
MW312.37 g/mol
LogP0.85
Rot. Bonds8

About propan-2-yl (2S)-6-imino-2-[[(3R)-oxane-3-carbonyl]amino]-5-oxohexanoate

propan-2-yl (2S)-6-imino-2-[[(3R)-oxane-3-carbonyl]amino]-5-oxohexanoate (PubChem CID 167015701) has the molecular formula C15H24N2O5 and a molecular weight of 312.37 g/mol. Its IUPAC name is propan-2-yl (2S)-6-imino-2-[[(3R)-oxane-3-carbonyl]amino]-5-oxohexanoate.

Molecular Properties

Compound Namepropan-2-yl (2S)-6-imino-2-[[(3R)-oxane-3-carbonyl]amino]-5-oxohexanoate
PubChem CID167015701
Molecular FormulaC15H24N2O5
Molecular Weight312.37 g/mol
Exact Mass312.17
IUPAC Namepropan-2-yl (2S)-6-imino-2-[[(3R)-oxane-3-carbonyl]amino]-5-oxohexanoate
SMILES[H]/N=C/C(=O)CC[C@H](NC(=O)[C@@H]1CCCOC1)C(=O)OC(C)C
InChIInChI=1S/C15H24N2O5/c1-10(2)22-15(20)13(6-5-12(18)8-16)17-14(19)11-4-3-7-21-9-11/h8,10-11,13,16H,3-7,9H2,1-2H3,(H,17,19)/b16-8+/t11-,13+/m1/s1
InChIKeyITQAYNJJHMQXDK-YGCDNIIBSA-N
XLogP0.85
TPSA105.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-6-imino-2-[[(3R)-oxane-3-carbonyl]amino]-5-oxohexanoate?
The IUPAC name of propan-2-yl (2S)-6-imino-2-[[(3R)-oxane-3-carbonyl]amino]-5-oxohexanoate (CID 167015701) is propan-2-yl (2S)-6-imino-2-[[(3R)-oxane-3-carbonyl]amino]-5-oxohexanoate.
What is the SMILES notation for propan-2-yl (2S)-6-imino-2-[[(3R)-oxane-3-carbonyl]amino]-5-oxohexanoate?
The canonical SMILES for propan-2-yl (2S)-6-imino-2-[[(3R)-oxane-3-carbonyl]amino]-5-oxohexanoate is [H]/N=C/C(=O)CC[C@H](NC(=O)[C@@H]1CCCOC1)C(=O)OC(C)C.
What is the InChIKey of propan-2-yl (2S)-6-imino-2-[[(3R)-oxane-3-carbonyl]amino]-5-oxohexanoate?
The InChIKey is ITQAYNJJHMQXDK-YGCDNIIBSA-N. The full InChI is InChI=1S/C15H24N2O5/c1-10(2)22-15(20)13(6-5-12(18)8-16)17-14(19)11-4-3-7-21-9-11/h8,10-11,13,16H,3-7,9H2,1-2H3,(H,17,19)/b16-8+/t11-,13+/m1/s1.
What are the key properties of propan-2-yl (2S)-6-imino-2-[[(3R)-oxane-3-carbonyl]amino]-5-oxohexanoate?
propan-2-yl (2S)-6-imino-2-[[(3R)-oxane-3-carbonyl]amino]-5-oxohexanoate has a molecular weight of 312.37 g/mol, XLogP of 0.85, 8 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-[[(3R)-oxane-3-carbonyl]amino]-5-oxohexanoate is sourced from PubChem (CID 167015701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).