propan-2-yl (2S)-2-[[(2R)-2-(3-fluoro-4-pyridinyl)-2-hydroxyacetyl]amino]-6-imino-5-oxohexanoate

C16H20FN3O5 — CID 167015803

IUPACpropan-2-yl (2S)-2-[[(2R)-2-(3-fluoro-4-pyridinyl)-2-hydroxyacetyl]amino]-6-imino-5-oxohexanoate
SMILES[H]/N=C/C(=O)CC[C@H](NC(=O)[C@H](O)c1ccncc1F)C(=O)OC(C)C
InChIInChI=1S/C16H20FN3O5/c1-9(2)25-16(24)13(4-3-10(21)7-18)20-15(23)14(22)11-5-6-19-8-12(11)17/h5-9,13-14,18,22H,3-4H2,1-2H3,(H,20,23)/b18-7+/t13-,14+/m0/s1
InChIKeyNHRQOJJVXWZPBQ-OZRPHMTASA-N
MW353.35 g/mol
LogP0.69
Rot. Bonds9

About propan-2-yl (2S)-2-[[(2R)-2-(3-fluoro-4-pyridinyl)-2-hydroxyacetyl]amino]-6-imino-5-oxohexanoate

propan-2-yl (2S)-2-[[(2R)-2-(3-fluoro-4-pyridinyl)-2-hydroxyacetyl]amino]-6-imino-5-oxohexanoate (PubChem CID 167015803) has the molecular formula C16H20FN3O5 and a molecular weight of 353.35 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[(2R)-2-(3-fluoro-4-pyridinyl)-2-hydroxyacetyl]amino]-6-imino-5-oxohexanoate.

Molecular Properties

Compound Namepropan-2-yl (2S)-2-[[(2R)-2-(3-fluoro-4-pyridinyl)-2-hydroxyacetyl]amino]-6-imino-5-oxohexanoate
PubChem CID167015803
Molecular FormulaC16H20FN3O5
Molecular Weight353.35 g/mol
Exact Mass353.14
IUPAC Namepropan-2-yl (2S)-2-[[(2R)-2-(3-fluoro-4-pyridinyl)-2-hydroxyacetyl]amino]-6-imino-5-oxohexanoate
SMILES[H]/N=C/C(=O)CC[C@H](NC(=O)[C@H](O)c1ccncc1F)C(=O)OC(C)C
InChIInChI=1S/C16H20FN3O5/c1-9(2)25-16(24)13(4-3-10(21)7-18)20-15(23)14(22)11-5-6-19-8-12(11)17/h5-9,13-14,18,22H,3-4H2,1-2H3,(H,20,23)/b18-7+/t13-,14+/m0/s1
InChIKeyNHRQOJJVXWZPBQ-OZRPHMTASA-N
XLogP0.69
TPSA129.44 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.35
LogP ≤ 50.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze propan-2-yl (2S)-2-[[(2R)-2-(3-fluoro-4-pyridinyl)-2-hydroxyacetyl]amino]-6-imino-5-oxohexanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-diazo-2-[[2-(3-fluoro-4-pyridinyl)-2-hydroxyacetyl]amino]-5-oxohexanoic acid
CID 170436876
propan-2-yl (2S)-6-imino-2-[[(2R)-2-methoxy-2-(1,3-thiazol-5-yl)acetyl]amino]-5-oxohexanoate
CID 167015291
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)-6-imino-2-[[(2S)-2-methoxypentanoyl]amino]-5-oxohexanoate
CID 167014874
propan-2-yl (2S)-2-(3-hydroxypropanoylamino)-6-imino-5-oxohexanoate
CID 167015814
propan-2-yl (2S)-2-[[(2S)-3-(7-fluoro-1H-indol-3-yl)-2-propan-2-yloxypropanoyl]amino]-6-imino-5-oxohexanoate
CID 167015817
propan-2-yl (2S)-2-[[(2S)-2,4-bis(methylsulfanyl)butanoyl]amino]-6-imino-5-oxohexanoate
CID 167015747
propan-2-yl (2S)-2-[[(2S)-3-(5-fluoro-1H-indol-3-yl)-2-methoxypropanoyl]amino]-6-imino-5-oxohexanoate
CID 167015308
[(2S)-4,4,4-trifluorobutan-2-yl] (2S)-6-imino-2-[[(2S)-2-methoxypropanoyl]amino]-5-oxohexanoate
CID 170445958
methoxymethyl (2S)-6-imino-2-[[(2R)-2-methoxypropanoyl]amino]-5-oxohexanoate
CID 167014854
propan-2-yl (2S)-6-diazo-2-[[(2S)-3-hydroxy-2-methylpropanoyl]amino]-5-oxohexanoate
CID 170443645
cycloheptyl (2S)-6-imino-2-[[(2R)-2-methoxypropanoyl]amino]-5-oxohexanoate
CID 167014896

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-2-[[(2R)-2-(3-fluoro-4-pyridinyl)-2-hydroxyacetyl]amino]-6-imino-5-oxohexanoate?
The IUPAC name of propan-2-yl (2S)-2-[[(2R)-2-(3-fluoro-4-pyridinyl)-2-hydroxyacetyl]amino]-6-imino-5-oxohexanoate (CID 167015803) is propan-2-yl (2S)-2-[[(2R)-2-(3-fluoro-4-pyridinyl)-2-hydroxyacetyl]amino]-6-imino-5-oxohexanoate.
What is the SMILES notation for propan-2-yl (2S)-2-[[(2R)-2-(3-fluoro-4-pyridinyl)-2-hydroxyacetyl]amino]-6-imino-5-oxohexanoate?
The canonical SMILES for propan-2-yl (2S)-2-[[(2R)-2-(3-fluoro-4-pyridinyl)-2-hydroxyacetyl]amino]-6-imino-5-oxohexanoate is [H]/N=C/C(=O)CC[C@H](NC(=O)[C@H](O)c1ccncc1F)C(=O)OC(C)C.
What is the InChIKey of propan-2-yl (2S)-2-[[(2R)-2-(3-fluoro-4-pyridinyl)-2-hydroxyacetyl]amino]-6-imino-5-oxohexanoate?
The InChIKey is NHRQOJJVXWZPBQ-OZRPHMTASA-N. The full InChI is InChI=1S/C16H20FN3O5/c1-9(2)25-16(24)13(4-3-10(21)7-18)20-15(23)14(22)11-5-6-19-8-12(11)17/h5-9,13-14,18,22H,3-4H2,1-2H3,(H,20,23)/b18-7+/t13-,14+/m0/s1.
What are the key properties of propan-2-yl (2S)-2-[[(2R)-2-(3-fluoro-4-pyridinyl)-2-hydroxyacetyl]amino]-6-imino-5-oxohexanoate?
propan-2-yl (2S)-2-[[(2R)-2-(3-fluoro-4-pyridinyl)-2-hydroxyacetyl]amino]-6-imino-5-oxohexanoate has a molecular weight of 353.35 g/mol, XLogP of 0.69, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2S)-2-[[(2R)-2-(3-fluoro-4-pyridinyl)-2-hydroxyacetyl]amino]-6-imino-5-oxohexanoate is sourced from PubChem (CID 167015803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).