N-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-(cyclopropylidenemethyl)benzamide

C16H21N3O3 — CID 89047946

IUPACN-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-(cyclopropylidenemethyl)benzamide
SMILESCC(C)(N)[C@H](NC(=O)c1ccc(C=C2CC2)cc1)C(=O)NO
InChIInChI=1S/C16H21N3O3/c1-16(2,17)13(15(21)19-22)18-14(20)12-7-5-11(6-8-12)9-10-3-4-10/h5-9,13,22H,3-4,17H2,1-2H3,(H,18,20)(H,19,21)/t13-/m1/s1
InChIKeyZYLFPGGGZOOHOL-CYBMUJFWSA-N
MW303.36 g/mol
LogP1.20
Rot. Bonds5

About N-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-(cyclopropylidenemethyl)benzamide

N-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-(cyclopropylidenemethyl)benzamide (PubChem CID 89047946) has the molecular formula C16H21N3O3 and a molecular weight of 303.36 g/mol. Its IUPAC name is N-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-(cyclopropylidenemethyl)benzamide.

Molecular Properties

Compound NameN-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-(cyclopropylidenemethyl)benzamide
PubChem CID89047946
Molecular FormulaC16H21N3O3
Molecular Weight303.36 g/mol
Exact Mass303.16
IUPAC NameN-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-(cyclopropylidenemethyl)benzamide
SMILESCC(C)(N)[C@H](NC(=O)c1ccc(C=C2CC2)cc1)C(=O)NO
InChIInChI=1S/C16H21N3O3/c1-16(2,17)13(15(21)19-22)18-14(20)12-7-5-11(6-8-12)9-10-3-4-10/h5-9,13,22H,3-4,17H2,1-2H3,(H,18,20)(H,19,21)/t13-/m1/s1
InChIKeyZYLFPGGGZOOHOL-CYBMUJFWSA-N
XLogP1.20
TPSA104.45 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 51.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', '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-(cyclobutylidenemethyl)benzamide
CID 89047892
N-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[(dimethylamino)methyl]benzamide
CID 89047890
N-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[(E)-4-[(1R,2S)-2-(hydroxymethyl)cyclopropyl]but-1-en-3-ynyl]benzamide
CID 71465935
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-[(E)-4-methoxybut-2-enoxy]benzamide
CID 89072047
N-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-(1,2,3,6-tetrahydropyridin-4-ylmethoxy)benzamide
CID 89072030
N-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[2-(4-hydroxycyclohexyl)ethynyl]benzamide
CID 89047887
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-[4-[(2-fluoroethylamino)methyl]phenyl]benzamide
CID 122494434
N-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[4-(1-formylazetidin-3-yl)buta-1,3-diynyl]benzamide
CID 86296740
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-(4-thiophen-2-ylbuta-1,3-diynyl)benzamide
CID 59417071

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-(cyclopropylidenemethyl)benzamide?
The IUPAC name of N-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-(cyclopropylidenemethyl)benzamide (CID 89047946) is N-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-(cyclopropylidenemethyl)benzamide.
What is the SMILES notation for N-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-(cyclopropylidenemethyl)benzamide?
The canonical SMILES for N-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-(cyclopropylidenemethyl)benzamide is CC(C)(N)[C@H](NC(=O)c1ccc(C=C2CC2)cc1)C(=O)NO.
What is the InChIKey of N-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-(cyclopropylidenemethyl)benzamide?
The InChIKey is ZYLFPGGGZOOHOL-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H21N3O3/c1-16(2,17)13(15(21)19-22)18-14(20)12-7-5-11(6-8-12)9-10-3-4-10/h5-9,13,22H,3-4,17H2,1-2H3,(H,18,20)(H,19,21)/t13-/m1/s1.
What are the key properties of N-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-(cyclopropylidenemethyl)benzamide?
N-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-(cyclopropylidenemethyl)benzamide has a molecular weight of 303.36 g/mol, XLogP of 1.20, 5 rotatable bonds, 4 hydrogen bond donors, and 4 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-(cyclopropylidenemethyl)benzamide is sourced from PubChem (CID 89047946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).