propan-2-yl (2S)-2-[[(2R)-2-(4,5-dihydro-1,3-oxazol-5-yl)-2-hydroxyacetyl]amino]-6-imino-5-oxohexanoate

C14H21N3O6 — CID 170445719

IUPACpropan-2-yl (2S)-2-[[(2R)-2-(4,5-dihydro-1,3-oxazol-5-yl)-2-hydroxyacetyl]amino]-6-imino-5-oxohexanoate
SMILES[H]/N=C/C(=O)CC[C@H](NC(=O)[C@H](O)C1CN=CO1)C(=O)OC(C)C
InChIInChI=1S/C14H21N3O6/c1-8(2)23-14(21)10(4-3-9(18)5-15)17-13(20)12(19)11-6-16-7-22-11/h5,7-8,10-12,15,19H,3-4,6H2,1-2H3,(H,17,20)/b15-5+/t10-,11?,12+/m0/s1
InChIKeyRWUPBCGSFMLEAB-QNUXTNCZSA-N
MW327.34 g/mol
LogP-0.79
Rot. Bonds9

About propan-2-yl (2S)-2-[[(2R)-2-(4,5-dihydro-1,3-oxazol-5-yl)-2-hydroxyacetyl]amino]-6-imino-5-oxohexanoate

propan-2-yl (2S)-2-[[(2R)-2-(4,5-dihydro-1,3-oxazol-5-yl)-2-hydroxyacetyl]amino]-6-imino-5-oxohexanoate (PubChem CID 170445719) has the molecular formula C14H21N3O6 and a molecular weight of 327.34 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[(2R)-2-(4,5-dihydro-1,3-oxazol-5-yl)-2-hydroxyacetyl]amino]-6-imino-5-oxohexanoate.

Molecular Properties

Compound Namepropan-2-yl (2S)-2-[[(2R)-2-(4,5-dihydro-1,3-oxazol-5-yl)-2-hydroxyacetyl]amino]-6-imino-5-oxohexanoate
PubChem CID170445719
Molecular FormulaC14H21N3O6
Molecular Weight327.34 g/mol
Exact Mass327.14
IUPAC Namepropan-2-yl (2S)-2-[[(2R)-2-(4,5-dihydro-1,3-oxazol-5-yl)-2-hydroxyacetyl]amino]-6-imino-5-oxohexanoate
SMILES[H]/N=C/C(=O)CC[C@H](NC(=O)[C@H](O)C1CN=CO1)C(=O)OC(C)C
InChIInChI=1S/C14H21N3O6/c1-8(2)23-14(21)10(4-3-9(18)5-15)17-13(20)12(19)11-6-16-7-22-11/h5,7-8,10-12,15,19H,3-4,6H2,1-2H3,(H,17,20)/b15-5+/t10-,11?,12+/m0/s1
InChIKeyRWUPBCGSFMLEAB-QNUXTNCZSA-N
XLogP-0.79
TPSA138.14 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 5-0.79
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-[[(2R)-2-(4,5-dihydro-1,3-oxazol-5-yl)-2-hydroxyacetyl]amino]-6-imino-5-oxohexanoate?
The IUPAC name of propan-2-yl (2S)-2-[[(2R)-2-(4,5-dihydro-1,3-oxazol-5-yl)-2-hydroxyacetyl]amino]-6-imino-5-oxohexanoate (CID 170445719) is propan-2-yl (2S)-2-[[(2R)-2-(4,5-dihydro-1,3-oxazol-5-yl)-2-hydroxyacetyl]amino]-6-imino-5-oxohexanoate.
What is the SMILES notation for propan-2-yl (2S)-2-[[(2R)-2-(4,5-dihydro-1,3-oxazol-5-yl)-2-hydroxyacetyl]amino]-6-imino-5-oxohexanoate?
The canonical SMILES for propan-2-yl (2S)-2-[[(2R)-2-(4,5-dihydro-1,3-oxazol-5-yl)-2-hydroxyacetyl]amino]-6-imino-5-oxohexanoate is [H]/N=C/C(=O)CC[C@H](NC(=O)[C@H](O)C1CN=CO1)C(=O)OC(C)C.
What is the InChIKey of propan-2-yl (2S)-2-[[(2R)-2-(4,5-dihydro-1,3-oxazol-5-yl)-2-hydroxyacetyl]amino]-6-imino-5-oxohexanoate?
The InChIKey is RWUPBCGSFMLEAB-QNUXTNCZSA-N. The full InChI is InChI=1S/C14H21N3O6/c1-8(2)23-14(21)10(4-3-9(18)5-15)17-13(20)12(19)11-6-16-7-22-11/h5,7-8,10-12,15,19H,3-4,6H2,1-2H3,(H,17,20)/b15-5+/t10-,11?,12+/m0/s1.
What are the key properties of propan-2-yl (2S)-2-[[(2R)-2-(4,5-dihydro-1,3-oxazol-5-yl)-2-hydroxyacetyl]amino]-6-imino-5-oxohexanoate?
propan-2-yl (2S)-2-[[(2R)-2-(4,5-dihydro-1,3-oxazol-5-yl)-2-hydroxyacetyl]amino]-6-imino-5-oxohexanoate has a molecular weight of 327.34 g/mol, XLogP of -0.79, 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-[[(2R)-2-(4,5-dihydro-1,3-oxazol-5-yl)-2-hydroxyacetyl]amino]-6-imino-5-oxohexanoate is sourced from PubChem (CID 170445719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).