propan-2-yl (2S)-2-[[(2S)-2-hydroxy-2-(1-methylimidazol-2-yl)acetyl]amino]-6-imino-5-oxohexanoate

C15H22N4O5 — CID 167015377

IUPACpropan-2-yl (2S)-2-[[(2S)-2-hydroxy-2-(1-methylimidazol-2-yl)acetyl]amino]-6-imino-5-oxohexanoate
SMILES[H]/N=C/C(=O)CC[C@H](NC(=O)[C@@H](O)c1nccn1C)C(=O)OC(C)C
InChIInChI=1S/C15H22N4O5/c1-9(2)24-15(23)11(5-4-10(20)8-16)18-14(22)12(21)13-17-6-7-19(13)3/h6-9,11-12,16,21H,4-5H2,1-3H3,(H,18,22)/b16-8+/t11-,12-/m0/s1
InChIKeyBYBGABDYYGTGQP-HELSFGJNSA-N
MW338.36 g/mol
LogP-0.11
Rot. Bonds9

About propan-2-yl (2S)-2-[[(2S)-2-hydroxy-2-(1-methylimidazol-2-yl)acetyl]amino]-6-imino-5-oxohexanoate

propan-2-yl (2S)-2-[[(2S)-2-hydroxy-2-(1-methylimidazol-2-yl)acetyl]amino]-6-imino-5-oxohexanoate (PubChem CID 167015377) has the molecular formula C15H22N4O5 and a molecular weight of 338.36 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[(2S)-2-hydroxy-2-(1-methylimidazol-2-yl)acetyl]amino]-6-imino-5-oxohexanoate.

Molecular Properties

Compound Namepropan-2-yl (2S)-2-[[(2S)-2-hydroxy-2-(1-methylimidazol-2-yl)acetyl]amino]-6-imino-5-oxohexanoate
PubChem CID167015377
Molecular FormulaC15H22N4O5
Molecular Weight338.36 g/mol
Exact Mass338.16
IUPAC Namepropan-2-yl (2S)-2-[[(2S)-2-hydroxy-2-(1-methylimidazol-2-yl)acetyl]amino]-6-imino-5-oxohexanoate
SMILES[H]/N=C/C(=O)CC[C@H](NC(=O)[C@@H](O)c1nccn1C)C(=O)OC(C)C
InChIInChI=1S/C15H22N4O5/c1-9(2)24-15(23)11(5-4-10(20)8-16)18-14(22)12(21)13-17-6-7-19(13)3/h6-9,11-12,16,21H,4-5H2,1-3H3,(H,18,22)/b16-8+/t11-,12-/m0/s1
InChIKeyBYBGABDYYGTGQP-HELSFGJNSA-N
XLogP-0.11
TPSA134.37 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 5-0.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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)-2-[[(2S)-2-hydroxy-2-(1-methylimidazol-2-yl)acetyl]amino]-6-imino-5-oxohexanoate?
The IUPAC name of propan-2-yl (2S)-2-[[(2S)-2-hydroxy-2-(1-methylimidazol-2-yl)acetyl]amino]-6-imino-5-oxohexanoate (CID 167015377) is propan-2-yl (2S)-2-[[(2S)-2-hydroxy-2-(1-methylimidazol-2-yl)acetyl]amino]-6-imino-5-oxohexanoate.
What is the SMILES notation for propan-2-yl (2S)-2-[[(2S)-2-hydroxy-2-(1-methylimidazol-2-yl)acetyl]amino]-6-imino-5-oxohexanoate?
The canonical SMILES for propan-2-yl (2S)-2-[[(2S)-2-hydroxy-2-(1-methylimidazol-2-yl)acetyl]amino]-6-imino-5-oxohexanoate is [H]/N=C/C(=O)CC[C@H](NC(=O)[C@@H](O)c1nccn1C)C(=O)OC(C)C.
What is the InChIKey of propan-2-yl (2S)-2-[[(2S)-2-hydroxy-2-(1-methylimidazol-2-yl)acetyl]amino]-6-imino-5-oxohexanoate?
The InChIKey is BYBGABDYYGTGQP-HELSFGJNSA-N. The full InChI is InChI=1S/C15H22N4O5/c1-9(2)24-15(23)11(5-4-10(20)8-16)18-14(22)12(21)13-17-6-7-19(13)3/h6-9,11-12,16,21H,4-5H2,1-3H3,(H,18,22)/b16-8+/t11-,12-/m0/s1.
What are the key properties of propan-2-yl (2S)-2-[[(2S)-2-hydroxy-2-(1-methylimidazol-2-yl)acetyl]amino]-6-imino-5-oxohexanoate?
propan-2-yl (2S)-2-[[(2S)-2-hydroxy-2-(1-methylimidazol-2-yl)acetyl]amino]-6-imino-5-oxohexanoate has a molecular weight of 338.36 g/mol, XLogP of -0.11, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2S)-2-[[(2S)-2-hydroxy-2-(1-methylimidazol-2-yl)acetyl]amino]-6-imino-5-oxohexanoate is sourced from PubChem (CID 167015377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).