N-[(2S,3R)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]-4-but-2-ynoxycyclohexane-1-carboxamide

C15H25N3O4 — CID 45137175

IUPACN-[(2S,3R)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]-4-but-2-ynoxycyclohexane-1-carboxamide
SMILESCC#CCOC1CCC(C(=O)N[C@H](C(=O)NO)[C@@H](C)N)CC1
InChIInChI=1S/C15H25N3O4/c1-3-4-9-22-12-7-5-11(6-8-12)14(19)17-13(10(2)16)15(20)18-21/h10-13,21H,5-9,16H2,1-2H3,(H,17,19)(H,18,20)/t10-,11?,12?,13+/m1/s1
InChIKeyPYMXQIVDCHTBAC-XVSSEFHLSA-N
MW311.38 g/mol
LogP-0.08
Rot. Bonds6

About N-[(2S,3R)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]-4-but-2-ynoxycyclohexane-1-carboxamide

N-[(2S,3R)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]-4-but-2-ynoxycyclohexane-1-carboxamide (PubChem CID 45137175) has the molecular formula C15H25N3O4 and a molecular weight of 311.38 g/mol. Its IUPAC name is N-[(2S,3R)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]-4-but-2-ynoxycyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[(2S,3R)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]-4-but-2-ynoxycyclohexane-1-carboxamide
PubChem CID45137175
Molecular FormulaC15H25N3O4
Molecular Weight311.38 g/mol
Exact Mass311.18
IUPAC NameN-[(2S,3R)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]-4-but-2-ynoxycyclohexane-1-carboxamide
SMILESCC#CCOC1CCC(C(=O)N[C@H](C(=O)NO)[C@@H](C)N)CC1
InChIInChI=1S/C15H25N3O4/c1-3-4-9-22-12-7-5-11(6-8-12)14(19)17-13(10(2)16)15(20)18-21/h10-13,21H,5-9,16H2,1-2H3,(H,17,19)(H,18,20)/t10-,11?,12?,13+/m1/s1
InChIKeyPYMXQIVDCHTBAC-XVSSEFHLSA-N
XLogP-0.08
TPSA113.68 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 5-0.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[(2S,3R)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]-4-but-2-ynoxycyclohexane-1-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

1-(4-but-2-ynoxycyclohexyl)ethanone
CID 90903033
methyl (2S,3R)-2-[(4-but-2-ynoxycyclohexanecarbonyl)amino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate
CID 59323925
ethyl 2-(cyclopropanecarbonylamino)propanoate
CID 58636709
4-but-2-ynoxy-N-[3-[[(2Z,5Z,7Z)-3-ethyl-9-methylidene-2-[(Z)-prop-1-enyl]cyclonona-2,5,7-trien-1-yl]methylamino]-1-(2-methylcyclopropyl)-1-oxobutan-2-yl]cyclohexane-1-carboxamide;cyclopropane;ethane;methane;methanol
CID 143958972
4-but-2-ynoxy-N-[(2S,3R)-3-(cyclopropylamino)-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide
CID 59324043
N-[amino(sulfanyl)methyl]cyclopropanecarboxamide
CID 89065583
(2R)-2-[[4-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]cyclohexanecarbonyl]amino]-3-methylbutanoic acid;hydrochloride
CID 52994210
(2S)-2-[[4-[[[(2R)-2-amino-3-methylbutanoyl]amino]methyl]cyclohexanecarbonyl]amino]-3-methylbutanoic acid
CID 7096607
N-(4-methylpentan-2-yl)cyclopropanecarboxamide
CID 64592829
N-(4-hydroxybutan-2-yl)cyclopropanecarboxamide
CID 81042795
tert-butyl (2S)-2-(cyclopropanecarbonylamino)-3-methylbutanoate
CID 80707687
methyl 2-[[2-[(4-ethylcyclohexanecarbonyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoate
CID 5322729

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]-4-but-2-ynoxycyclohexane-1-carboxamide?
The IUPAC name of N-[(2S,3R)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]-4-but-2-ynoxycyclohexane-1-carboxamide (CID 45137175) is N-[(2S,3R)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]-4-but-2-ynoxycyclohexane-1-carboxamide.
What is the SMILES notation for N-[(2S,3R)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]-4-but-2-ynoxycyclohexane-1-carboxamide?
The canonical SMILES for N-[(2S,3R)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]-4-but-2-ynoxycyclohexane-1-carboxamide is CC#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-but-2-ynoxycyclohexane-1-carboxamide?
The InChIKey is PYMXQIVDCHTBAC-XVSSEFHLSA-N. The full InChI is InChI=1S/C15H25N3O4/c1-3-4-9-22-12-7-5-11(6-8-12)14(19)17-13(10(2)16)15(20)18-21/h10-13,21H,5-9,16H2,1-2H3,(H,17,19)(H,18,20)/t10-,11?,12?,13+/m1/s1.
What are the key properties of N-[(2S,3R)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]-4-but-2-ynoxycyclohexane-1-carboxamide?
N-[(2S,3R)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]-4-but-2-ynoxycyclohexane-1-carboxamide has a molecular weight of 311.38 g/mol, XLogP of -0.08, 6 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-but-2-ynoxycyclohexane-1-carboxamide is sourced from PubChem (CID 45137175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).