N-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-(1,2,3,6-tetrahydropyridin-4-ylmethoxy)benzamide

C18H26N4O4 — CID 89072030

IUPACN-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-(1,2,3,6-tetrahydropyridin-4-ylmethoxy)benzamide
SMILESCC(C)(N)[C@H](NC(=O)c1ccc(OCC2=CCNCC2)cc1)C(=O)NO
InChIInChI=1S/C18H26N4O4/c1-18(2,19)15(17(24)22-25)21-16(23)13-3-5-14(6-4-13)26-11-12-7-9-20-10-8-12/h3-7,15,20,25H,8-11,19H2,1-2H3,(H,21,23)(H,22,24)/t15-/m1/s1
InChIKeyBZOMJFZDPOJFMS-OAHLLOKOSA-N
MW362.43 g/mol
LogP0.33
Rot. Bonds7

About N-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-(1,2,3,6-tetrahydropyridin-4-ylmethoxy)benzamide

N-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-(1,2,3,6-tetrahydropyridin-4-ylmethoxy)benzamide (PubChem CID 89072030) has the molecular formula C18H26N4O4 and a molecular weight of 362.43 g/mol. Its IUPAC name is N-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-(1,2,3,6-tetrahydropyridin-4-ylmethoxy)benzamide.

Molecular Properties

Compound NameN-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-(1,2,3,6-tetrahydropyridin-4-ylmethoxy)benzamide
PubChem CID89072030
Molecular FormulaC18H26N4O4
Molecular Weight362.43 g/mol
Exact Mass362.20
IUPAC NameN-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-(1,2,3,6-tetrahydropyridin-4-ylmethoxy)benzamide
SMILESCC(C)(N)[C@H](NC(=O)c1ccc(OCC2=CCNCC2)cc1)C(=O)NO
InChIInChI=1S/C18H26N4O4/c1-18(2,19)15(17(24)22-25)21-16(23)13-3-5-14(6-4-13)26-11-12-7-9-20-10-8-12/h3-7,15,20,25H,8-11,19H2,1-2H3,(H,21,23)(H,22,24)/t15-/m1/s1
InChIKeyBZOMJFZDPOJFMS-OAHLLOKOSA-N
XLogP0.33
TPSA125.71 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 50.33
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[(E)-4-methoxybut-2-enoxy]benzamide
CID 89072047
N-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-(cyclopropylidenemethyl)benzamide
CID 89047946
N-[3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[3-(5-methylcyclohepta-1,4,6-trien-1-yl)prop-2-ynoxy]benzamide
CID 91384661
4-ethoxy-N-[(2S)-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 89072027
N-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-(cyclobutylidenemethyl)benzamide
CID 89047892
N-[3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-(1,1-dihydroxybut-2-ynoxy)benzamide
CID 91509135
N-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[2-[4-(ethoxymethyl)phenyl]ethynyl]benzamide
CID 59417008
N-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[(dimethylamino)methyl]benzamide
CID 89047890
N-[3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-(5,6-dihydroxy-5-methylhexa-1,3-diynyl)benzamide
CID 118161217
N-[3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[2-[5-(aminomethyl)thiophen-2-yl]ethynyl]benzamide
CID 163415499
4-but-2-ynoxy-N-[(2S)-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 59323933
N-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[(5S)-5-hydroxyhexa-1,3-diynyl]benzamide;N-[(2S)-1-(hydroxyamino)-3-methyl-3-(methylamino)-1-oxobutan-2-yl]-4-[(5S)-5-hydroxyhexa-1,3-diynyl]benzamide
CID 158495577

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-(1,2,3,6-tetrahydropyridin-4-ylmethoxy)benzamide?
The IUPAC name of N-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-(1,2,3,6-tetrahydropyridin-4-ylmethoxy)benzamide (CID 89072030) is N-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-(1,2,3,6-tetrahydropyridin-4-ylmethoxy)benzamide.
What is the SMILES notation for N-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-(1,2,3,6-tetrahydropyridin-4-ylmethoxy)benzamide?
The canonical SMILES for N-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-(1,2,3,6-tetrahydropyridin-4-ylmethoxy)benzamide is CC(C)(N)[C@H](NC(=O)c1ccc(OCC2=CCNCC2)cc1)C(=O)NO.
What is the InChIKey of N-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-(1,2,3,6-tetrahydropyridin-4-ylmethoxy)benzamide?
The InChIKey is BZOMJFZDPOJFMS-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H26N4O4/c1-18(2,19)15(17(24)22-25)21-16(23)13-3-5-14(6-4-13)26-11-12-7-9-20-10-8-12/h3-7,15,20,25H,8-11,19H2,1-2H3,(H,21,23)(H,22,24)/t15-/m1/s1.
What are the key properties of N-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-(1,2,3,6-tetrahydropyridin-4-ylmethoxy)benzamide?
N-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-(1,2,3,6-tetrahydropyridin-4-ylmethoxy)benzamide has a molecular weight of 362.43 g/mol, XLogP of 0.33, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-(1,2,3,6-tetrahydropyridin-4-ylmethoxy)benzamide is sourced from PubChem (CID 89072030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).