(2S)-6-[[N-(benzoyloxymethyl)-C-methylcarbonimidoyl]amino]-2-(hydroxyamino)hexanoic acid

C16H23N3O5 — CID 173282188

IUPAC(2S)-6-[[N-(benzoyloxymethyl)-C-methylcarbonimidoyl]amino]-2-(hydroxyamino)hexanoic acid
SMILESCC(=NCOC(=O)c1ccccc1)NCCCC[C@H](NO)C(=O)O
InChIInChI=1S/C16H23N3O5/c1-12(17-10-6-5-9-14(19-23)15(20)21)18-11-24-16(22)13-7-3-2-4-8-13/h2-4,7-8,14,19,23H,5-6,9-11H2,1H3,(H,17,18)(H,20,21)/t14-/m0/s1
InChIKeyLSCWMLWYPRXJLR-AWEZNQCLSA-N
MW337.38 g/mol
LogP1.41
Rot. Bonds10

About (2S)-6-[[N-(benzoyloxymethyl)-C-methylcarbonimidoyl]amino]-2-(hydroxyamino)hexanoic acid

(2S)-6-[[N-(benzoyloxymethyl)-C-methylcarbonimidoyl]amino]-2-(hydroxyamino)hexanoic acid (PubChem CID 173282188) has the molecular formula C16H23N3O5 and a molecular weight of 337.38 g/mol. Its IUPAC name is (2S)-6-[[N-(benzoyloxymethyl)-C-methylcarbonimidoyl]amino]-2-(hydroxyamino)hexanoic acid.

Molecular Properties

Compound Name(2S)-6-[[N-(benzoyloxymethyl)-C-methylcarbonimidoyl]amino]-2-(hydroxyamino)hexanoic acid
PubChem CID173282188
Molecular FormulaC16H23N3O5
Molecular Weight337.38 g/mol
Exact Mass337.16
IUPAC Name(2S)-6-[[N-(benzoyloxymethyl)-C-methylcarbonimidoyl]amino]-2-(hydroxyamino)hexanoic acid
SMILESCC(=NCOC(=O)c1ccccc1)NCCCC[C@H](NO)C(=O)O
InChIInChI=1S/C16H23N3O5/c1-12(17-10-6-5-9-14(19-23)15(20)21)18-11-24-16(22)13-7-3-2-4-8-13/h2-4,7-8,14,19,23H,5-6,9-11H2,1H3,(H,17,18)(H,20,21)/t14-/m0/s1
InChIKeyLSCWMLWYPRXJLR-AWEZNQCLSA-N
XLogP1.41
TPSA120.25 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 51.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-benzamidohexan-2-yl benzoate
CID 67531968
N-[(5S)-6-amino-5-(methylamino)-6-oxohexyl]benzamide;ethane;1-methoxypropane
CID 91472308
N-[(5S)-6-amino-5-(methylamino)-6-oxohexyl]benzamide;1-methoxypropane;propane
CID 90749527
2-(benzoyloxymethyl)heptyl benzoate
CID 66728228
[4-(2-aminoethylamino)-3-(2-aminoethylcarbamoyl)-4-oxobutyl] benzoate
CID 59422071
(2R)-2-amino-5-benzoyloxypentanoic acid
CID 96559711
(2S)-6-[[(4S)-4-carboxy-4-(phenylmethoxycarbonylamino)butanoyl]amino]-2-(phenylmethoxycarbonylamino)hexanoic acid
CID 102295934
methyl (2S)-2,6-bis[[(2S)-2,6-dibenzamidohexanoyl]amino]hexanoate
CID 11061840
6-[(3-acetylbenzoyl)amino]-2-aminohexanoic acid
CID 76799570
(2R)-2-methyl-6-(phenylmethoxycarbonylamino)hexanoic acid;propane
CID 158989140
(2S)-2-[[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid
CID 12901477
6-acetamido-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid
CID 53394943

Frequently Asked Questions

What is the IUPAC name of (2S)-6-[[N-(benzoyloxymethyl)-C-methylcarbonimidoyl]amino]-2-(hydroxyamino)hexanoic acid?
The IUPAC name of (2S)-6-[[N-(benzoyloxymethyl)-C-methylcarbonimidoyl]amino]-2-(hydroxyamino)hexanoic acid (CID 173282188) is (2S)-6-[[N-(benzoyloxymethyl)-C-methylcarbonimidoyl]amino]-2-(hydroxyamino)hexanoic acid.
What is the SMILES notation for (2S)-6-[[N-(benzoyloxymethyl)-C-methylcarbonimidoyl]amino]-2-(hydroxyamino)hexanoic acid?
The canonical SMILES for (2S)-6-[[N-(benzoyloxymethyl)-C-methylcarbonimidoyl]amino]-2-(hydroxyamino)hexanoic acid is CC(=NCOC(=O)c1ccccc1)NCCCC[C@H](NO)C(=O)O.
What is the InChIKey of (2S)-6-[[N-(benzoyloxymethyl)-C-methylcarbonimidoyl]amino]-2-(hydroxyamino)hexanoic acid?
The InChIKey is LSCWMLWYPRXJLR-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H23N3O5/c1-12(17-10-6-5-9-14(19-23)15(20)21)18-11-24-16(22)13-7-3-2-4-8-13/h2-4,7-8,14,19,23H,5-6,9-11H2,1H3,(H,17,18)(H,20,21)/t14-/m0/s1.
What are the key properties of (2S)-6-[[N-(benzoyloxymethyl)-C-methylcarbonimidoyl]amino]-2-(hydroxyamino)hexanoic acid?
(2S)-6-[[N-(benzoyloxymethyl)-C-methylcarbonimidoyl]amino]-2-(hydroxyamino)hexanoic acid has a molecular weight of 337.38 g/mol, XLogP of 1.41, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-[[N-(benzoyloxymethyl)-C-methylcarbonimidoyl]amino]-2-(hydroxyamino)hexanoic acid is sourced from PubChem (CID 173282188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).