[(2S,3S)-4-hydroxy-1-(methylideneamino)-3-propanoyloxybutan-2-yl] propanoate

C11H19NO5 — CID 147402062

IUPAC[(2S,3S)-4-hydroxy-1-(methylideneamino)-3-propanoyloxybutan-2-yl] propanoate
SMILESC=NC[C@H](OC(=O)CC)[C@H](CO)OC(=O)CC
InChIInChI=1S/C11H19NO5/c1-4-10(14)16-8(6-12-3)9(7-13)17-11(15)5-2/h8-9,13H,3-7H2,1-2H3/t8-,9-/m0/s1
InChIKeyDOYIUAIQQNZGPF-IUCAKERBSA-N
MW245.27 g/mol
LogP0.32
Rot. Bonds8

About [(2S,3S)-4-hydroxy-1-(methylideneamino)-3-propanoyloxybutan-2-yl] propanoate

[(2S,3S)-4-hydroxy-1-(methylideneamino)-3-propanoyloxybutan-2-yl] propanoate (PubChem CID 147402062) has the molecular formula C11H19NO5 and a molecular weight of 245.27 g/mol. Its IUPAC name is [(2S,3S)-4-hydroxy-1-(methylideneamino)-3-propanoyloxybutan-2-yl] propanoate.

Molecular Properties

Compound Name[(2S,3S)-4-hydroxy-1-(methylideneamino)-3-propanoyloxybutan-2-yl] propanoate
PubChem CID147402062
Molecular FormulaC11H19NO5
Molecular Weight245.27 g/mol
Exact Mass245.13
IUPAC Name[(2S,3S)-4-hydroxy-1-(methylideneamino)-3-propanoyloxybutan-2-yl] propanoate
SMILESC=NC[C@H](OC(=O)CC)[C@H](CO)OC(=O)CC
InChIInChI=1S/C11H19NO5/c1-4-10(14)16-8(6-12-3)9(7-13)17-11(15)5-2/h8-9,13H,3-7H2,1-2H3/t8-,9-/m0/s1
InChIKeyDOYIUAIQQNZGPF-IUCAKERBSA-N
XLogP0.32
TPSA85.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.27
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2S,3S)-1-azido-4-hydroxy-3-propanoyloxybutan-2-yl] propanoate
CID 58083796
[(2S)-1,3-dihydroxybutan-2-yl] propanoate
CID 89114249
CID 123811776
CID 123811776
[(2R,3S,4S,5S)-1,2,5,6-tetrahydroxy-4-propanoyloxyhexan-3-yl] propanoate
CID 102116279
[(Z,2R,3R,4R)-1-hydroxy-3,4,5-tri(propanoyloxy)hept-5-en-2-yl] propanoate
CID 154935667
3-propanoyloxybutan-2-yl propanoate
CID 14494224
2,4-dimethylpentan-3-yl propanoate;methane
CID 167541618
[(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-2-propanoyloxyhexyl] propanoate
CID 54349209
(methylideneamino) propanoate
CID 54043734
[(3S,4R)-4-methyl-5-oxoheptan-3-yl] propanoate
CID 11084857
(4,4-dimethoxy-1-propanoyloxybutyl) propanoate
CID 121011755
[(2R)-1,1,1-trichloropropan-2-yl] propanoate
CID 6933249

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-4-hydroxy-1-(methylideneamino)-3-propanoyloxybutan-2-yl] propanoate?
The IUPAC name of [(2S,3S)-4-hydroxy-1-(methylideneamino)-3-propanoyloxybutan-2-yl] propanoate (CID 147402062) is [(2S,3S)-4-hydroxy-1-(methylideneamino)-3-propanoyloxybutan-2-yl] propanoate.
What is the SMILES notation for [(2S,3S)-4-hydroxy-1-(methylideneamino)-3-propanoyloxybutan-2-yl] propanoate?
The canonical SMILES for [(2S,3S)-4-hydroxy-1-(methylideneamino)-3-propanoyloxybutan-2-yl] propanoate is C=NC[C@H](OC(=O)CC)[C@H](CO)OC(=O)CC.
What is the InChIKey of [(2S,3S)-4-hydroxy-1-(methylideneamino)-3-propanoyloxybutan-2-yl] propanoate?
The InChIKey is DOYIUAIQQNZGPF-IUCAKERBSA-N. The full InChI is InChI=1S/C11H19NO5/c1-4-10(14)16-8(6-12-3)9(7-13)17-11(15)5-2/h8-9,13H,3-7H2,1-2H3/t8-,9-/m0/s1.
What are the key properties of [(2S,3S)-4-hydroxy-1-(methylideneamino)-3-propanoyloxybutan-2-yl] propanoate?
[(2S,3S)-4-hydroxy-1-(methylideneamino)-3-propanoyloxybutan-2-yl] propanoate has a molecular weight of 245.27 g/mol, XLogP of 0.32, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-4-hydroxy-1-(methylideneamino)-3-propanoyloxybutan-2-yl] propanoate is sourced from PubChem (CID 147402062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).