N-[(2S,3R)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]-4-(3,7-dimethylocta-2,6-dienoxy)benzamide

C21H31N3O4 — CID 90738229

IUPACN-[(2S,3R)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]-4-(3,7-dimethylocta-2,6-dienoxy)benzamide
SMILESCC(C)=CCCC(C)=CCOc1ccc(C(=O)N[C@H](C(=O)NO)[C@@H](C)N)cc1
InChIInChI=1S/C21H31N3O4/c1-14(2)6-5-7-15(3)12-13-28-18-10-8-17(9-11-18)20(25)23-19(16(4)22)21(26)24-27/h6,8-12,16,19,27H,5,7,13,22H2,1-4H3,(H,23,25)(H,24,26)/t16-,19+/m1/s1
InChIKeyHLMYWCKVPLFDEF-APWZRJJASA-N
MW389.50 g/mol
LogP2.71
Rot. Bonds10

About N-[(2S,3R)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]-4-(3,7-dimethylocta-2,6-dienoxy)benzamide

N-[(2S,3R)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]-4-(3,7-dimethylocta-2,6-dienoxy)benzamide (PubChem CID 90738229) has the molecular formula C21H31N3O4 and a molecular weight of 389.50 g/mol. Its IUPAC name is N-[(2S,3R)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]-4-(3,7-dimethylocta-2,6-dienoxy)benzamide.

Molecular Properties

Compound NameN-[(2S,3R)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]-4-(3,7-dimethylocta-2,6-dienoxy)benzamide
PubChem CID90738229
Molecular FormulaC21H31N3O4
Molecular Weight389.50 g/mol
Exact Mass389.23
IUPAC NameN-[(2S,3R)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]-4-(3,7-dimethylocta-2,6-dienoxy)benzamide
SMILESCC(C)=CCCC(C)=CCOc1ccc(C(=O)N[C@H](C(=O)NO)[C@@H](C)N)cc1
InChIInChI=1S/C21H31N3O4/c1-14(2)6-5-7-15(3)12-13-28-18-10-8-17(9-11-18)20(25)23-19(16(4)22)21(26)24-27/h6,8-12,16,19,27H,5,7,13,22H2,1-4H3,(H,23,25)(H,24,26)/t16-,19+/m1/s1
InChIKeyHLMYWCKVPLFDEF-APWZRJJASA-N
XLogP2.71
TPSA113.68 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 52.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[1,3-bis(ethylamino)propan-2-yl]-4-[(2E)-3,7-dimethylocta-2,6-dienoxy]benzamide
CID 10431179
4-(3,7-dimethylocta-2,6-dienoxy)benzoic acid
CID 54274018
N-[(2S,3R)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]-4-(phenoxymethyl)benzamide
CID 89072103
4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-N-(2-pyridin-2-ylethyl)benzamide
CID 15434237
N'-[(E)-3-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]phenyl]prop-2-enoyl]pyridine-4-carbohydrazide
CID 51350003
3-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]phenyl]-2-oxopropanoic acid
CID 67490782
N-[(2S,3R)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]-4-pyridin-4-ylbenzamide
CID 89048095
4-[(2E)-3,7-dimethylocta-2,6-dienoxy]benzoic acid;4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-N-[2-[(5-methoxy-2-pyridinyl)sulfanyl]ethyl]benzamide
CID 70191866
N-[(2S,3R)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-(4-aminophenyl)buta-1,3-diynyl]benzamide
CID 25165077
ethyl (Z)-3-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]phenyl]-2-methylprop-2-enoate
CID 168749356
ethyl (E)-3-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]phenyl]-2-methylprop-2-enoate
CID 168749372
4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-hydroxy-N-(2-hydroxyethyl)benzamide
CID 69130580

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]-4-(3,7-dimethylocta-2,6-dienoxy)benzamide?
The IUPAC name of N-[(2S,3R)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]-4-(3,7-dimethylocta-2,6-dienoxy)benzamide (CID 90738229) is N-[(2S,3R)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]-4-(3,7-dimethylocta-2,6-dienoxy)benzamide.
What is the SMILES notation for N-[(2S,3R)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]-4-(3,7-dimethylocta-2,6-dienoxy)benzamide?
The canonical SMILES for N-[(2S,3R)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]-4-(3,7-dimethylocta-2,6-dienoxy)benzamide is CC(C)=CCCC(C)=CCOc1ccc(C(=O)N[C@H](C(=O)NO)[C@@H](C)N)cc1.
What is the InChIKey of N-[(2S,3R)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]-4-(3,7-dimethylocta-2,6-dienoxy)benzamide?
The InChIKey is HLMYWCKVPLFDEF-APWZRJJASA-N. The full InChI is InChI=1S/C21H31N3O4/c1-14(2)6-5-7-15(3)12-13-28-18-10-8-17(9-11-18)20(25)23-19(16(4)22)21(26)24-27/h6,8-12,16,19,27H,5,7,13,22H2,1-4H3,(H,23,25)(H,24,26)/t16-,19+/m1/s1.
What are the key properties of N-[(2S,3R)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]-4-(3,7-dimethylocta-2,6-dienoxy)benzamide?
N-[(2S,3R)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]-4-(3,7-dimethylocta-2,6-dienoxy)benzamide has a molecular weight of 389.50 g/mol, XLogP of 2.71, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]-4-(3,7-dimethylocta-2,6-dienoxy)benzamide is sourced from PubChem (CID 90738229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).