(2S)-3-amino-N-hydroxy-2-[1-[4-[(E)-4-hydroxybut-2-enoxy]phenyl]ethenylamino]-3-methylbutanamide

C17H25N3O4 — CID 89092009

IUPAC(2S)-3-amino-N-hydroxy-2-[1-[4-[(E)-4-hydroxybut-2-enoxy]phenyl]ethenylamino]-3-methylbutanamide
SMILESC=C(N[C@H](C(=O)NO)C(C)(C)N)c1ccc(OC/C=C/CO)cc1
InChIInChI=1S/C17H25N3O4/c1-12(19-15(16(22)20-23)17(2,3)18)13-6-8-14(9-7-13)24-11-5-4-10-21/h4-9,15,19,21,23H,1,10-11,18H2,2-3H3,(H,20,22)/b5-4+/t15-/m1/s1
InChIKeyKQGAWYYASGNQQB-MBVDDHJVSA-N
MW335.40 g/mol
LogP0.79
Rot. Bonds9

About (2S)-3-amino-N-hydroxy-2-[1-[4-[(E)-4-hydroxybut-2-enoxy]phenyl]ethenylamino]-3-methylbutanamide

(2S)-3-amino-N-hydroxy-2-[1-[4-[(E)-4-hydroxybut-2-enoxy]phenyl]ethenylamino]-3-methylbutanamide (PubChem CID 89092009) has the molecular formula C17H25N3O4 and a molecular weight of 335.40 g/mol. Its IUPAC name is (2S)-3-amino-N-hydroxy-2-[1-[4-[(E)-4-hydroxybut-2-enoxy]phenyl]ethenylamino]-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-3-amino-N-hydroxy-2-[1-[4-[(E)-4-hydroxybut-2-enoxy]phenyl]ethenylamino]-3-methylbutanamide
PubChem CID89092009
Molecular FormulaC17H25N3O4
Molecular Weight335.40 g/mol
Exact Mass335.18
IUPAC Name(2S)-3-amino-N-hydroxy-2-[1-[4-[(E)-4-hydroxybut-2-enoxy]phenyl]ethenylamino]-3-methylbutanamide
SMILESC=C(N[C@H](C(=O)NO)C(C)(C)N)c1ccc(OC/C=C/CO)cc1
InChIInChI=1S/C17H25N3O4/c1-12(19-15(16(22)20-23)17(2,3)18)13-6-8-14(9-7-13)24-11-5-4-10-21/h4-9,15,19,21,23H,1,10-11,18H2,2-3H3,(H,20,22)/b5-4+/t15-/m1/s1
InChIKeyKQGAWYYASGNQQB-MBVDDHJVSA-N
XLogP0.79
TPSA116.84 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 50.79
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-(1,2,3,6-tetrahydropyridin-4-ylmethoxy)benzamide
CID 89072030
N-[3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-(1,1-dihydroxybut-2-ynoxy)benzamide
CID 91509135
N-[3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-(5,6-dihydroxy-5-methylhexa-1,3-diynyl)benzamide
CID 118161217
4-[(Z)-4-(4-carboxyphenoxy)but-2-enoxy]benzoic acid
CID 90083122
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
N-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[2-[4-(ethoxymethyl)phenyl]ethynyl]benzamide
CID 59417008
4-ethoxy-N-[(2S)-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 89072027
methyl (2S)-3-amino-2-[[4-(5-hydroxypent-3-en-1-ynyl)benzoyl]amino]-3-methylbutanoate
CID 123373261
N-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-(cyclopropylidenemethyl)benzamide
CID 89047946
4-but-2-ynoxy-N-[(2S)-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 59323933
acetaldehyde;N-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-(6-hydroxyhexa-1,3-diynyl)benzamide;N-[(2S)-3-(ethylamino)-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-(6-hydroxyhexa-1,3-diynyl)benzamide
CID 161192194

Frequently Asked Questions

What is the IUPAC name of (2S)-3-amino-N-hydroxy-2-[1-[4-[(E)-4-hydroxybut-2-enoxy]phenyl]ethenylamino]-3-methylbutanamide?
The IUPAC name of (2S)-3-amino-N-hydroxy-2-[1-[4-[(E)-4-hydroxybut-2-enoxy]phenyl]ethenylamino]-3-methylbutanamide (CID 89092009) is (2S)-3-amino-N-hydroxy-2-[1-[4-[(E)-4-hydroxybut-2-enoxy]phenyl]ethenylamino]-3-methylbutanamide.
What is the SMILES notation for (2S)-3-amino-N-hydroxy-2-[1-[4-[(E)-4-hydroxybut-2-enoxy]phenyl]ethenylamino]-3-methylbutanamide?
The canonical SMILES for (2S)-3-amino-N-hydroxy-2-[1-[4-[(E)-4-hydroxybut-2-enoxy]phenyl]ethenylamino]-3-methylbutanamide is C=C(N[C@H](C(=O)NO)C(C)(C)N)c1ccc(OC/C=C/CO)cc1.
What is the InChIKey of (2S)-3-amino-N-hydroxy-2-[1-[4-[(E)-4-hydroxybut-2-enoxy]phenyl]ethenylamino]-3-methylbutanamide?
The InChIKey is KQGAWYYASGNQQB-MBVDDHJVSA-N. The full InChI is InChI=1S/C17H25N3O4/c1-12(19-15(16(22)20-23)17(2,3)18)13-6-8-14(9-7-13)24-11-5-4-10-21/h4-9,15,19,21,23H,1,10-11,18H2,2-3H3,(H,20,22)/b5-4+/t15-/m1/s1.
What are the key properties of (2S)-3-amino-N-hydroxy-2-[1-[4-[(E)-4-hydroxybut-2-enoxy]phenyl]ethenylamino]-3-methylbutanamide?
(2S)-3-amino-N-hydroxy-2-[1-[4-[(E)-4-hydroxybut-2-enoxy]phenyl]ethenylamino]-3-methylbutanamide has a molecular weight of 335.40 g/mol, XLogP of 0.79, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-amino-N-hydroxy-2-[1-[4-[(E)-4-hydroxybut-2-enoxy]phenyl]ethenylamino]-3-methylbutanamide is sourced from PubChem (CID 89092009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).