N-[(3S)-6-(1-aminoethenylamino)-2-oxohexan-3-yl]-methylboronamidic acid;ethanol

C11H26BN3O3 — CID 91037943

IUPACN-[(3S)-6-(1-aminoethenylamino)-2-oxohexan-3-yl]-methylboronamidic acid;ethanol
SMILESC=C(N)NCCC[C@H](NB(C)O)C(C)=O.CCO
InChIInChI=1S/C9H20BN3O2.C2H6O/c1-7(14)9(13-10(3)15)5-4-6-12-8(2)11;1-2-3/h9,12-13,15H,2,4-6,11H2,1,3H3;3H,2H2,1H3/t9-;/m0./s1
InChIKeySKRXBKRKUGIMEC-FVGYRXGTSA-N
MW259.16 g/mol
LogP-0.56
Rot. Bonds8

About N-[(3S)-6-(1-aminoethenylamino)-2-oxohexan-3-yl]-methylboronamidic acid;ethanol

N-[(3S)-6-(1-aminoethenylamino)-2-oxohexan-3-yl]-methylboronamidic acid;ethanol (PubChem CID 91037943) has the molecular formula C11H26BN3O3 and a molecular weight of 259.16 g/mol. Its IUPAC name is N-[(3S)-6-(1-aminoethenylamino)-2-oxohexan-3-yl]-methylboronamidic acid;ethanol.

Molecular Properties

Compound NameN-[(3S)-6-(1-aminoethenylamino)-2-oxohexan-3-yl]-methylboronamidic acid;ethanol
PubChem CID91037943
Molecular FormulaC11H26BN3O3
Molecular Weight259.16 g/mol
Exact Mass259.21
IUPAC NameN-[(3S)-6-(1-aminoethenylamino)-2-oxohexan-3-yl]-methylboronamidic acid;ethanol
SMILESC=C(N)NCCC[C@H](NB(C)O)C(C)=O.CCO
InChIInChI=1S/C9H20BN3O2.C2H6O/c1-7(14)9(13-10(3)15)5-4-6-12-8(2)11;1-2-3/h9,12-13,15H,2,4-6,11H2,1,3H3;3H,2H2,1H3/t9-;/m0./s1
InChIKeySKRXBKRKUGIMEC-FVGYRXGTSA-N
XLogP-0.56
TPSA107.61 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.16
LogP ≤ 5-0.56
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-5-(1-aminoethenylamino)-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]pentanamide
CID 118649982
(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-5-(1-aminoethenylamino)-N-[(3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]pentanamide
CID 118649948
N-[(2S)-5-(1-aminoethenylamino)-1-oxo-1-(pentan-3-ylamino)pentan-2-yl]-2-ethyl-2-(2-methylpropanoylamino)butanamide
CID 118650021
[(4S)-5-amino-4-(hydroxymethylamino)hex-5-enyl]urea
CID 146429834
(2S)-2-[(2-acetamido-2-methylpropanoyl)amino]-5-(1-aminoethenylamino)-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]pentanamide
CID 118649984
(2S)-2-[[(2R,3R)-2-acetamido-3-hydroxybutanoyl]amino]-5-(1-aminoethenylamino)-N-[(2S)-1-amino-1-oxopropan-2-yl]pentanamide;(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-5-(1-aminoethenylamino)-N-[(2S)-1-amino-1-oxopropan-2-yl]pentanamide;(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-5-(1-aminoethenylamino)-N-[(2S)-1-amino-1-oxopropan-2-yl]pentanamide;(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-N-[(2S)-1-amino-1-oxopropan-2-yl]heptanamide;bis((2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-N-[(2S)-1-amino-1-oxopropan-2-yl]hexanamide)
CID 157148554
6-(1-aminoethenylamino)-2-propan-2-ylhexanoic acid
CID 162021544
1-acetamido-N-[(2S)-5-(1-aminoethenylamino)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]cyclopropane-1-carboxamide
CID 118649957
1-N-(1-aminoethenyl)-4-N-(2,3-dimethylbut-3-en-2-yl)pentane-1,4-diamine
CID 142548250
3-hydrazinyl-6-(methylamino)hexan-2-one
CID 155029224
(2S)-5-(carbamoylamino)-2-methylpentanoic acid
CID 118974747
[4-[[2-(ethylamino)-1-hydroxy-3-methylbutyl]amino]-5-oxohexyl]urea
CID 155015190

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-6-(1-aminoethenylamino)-2-oxohexan-3-yl]-methylboronamidic acid;ethanol?
The IUPAC name of N-[(3S)-6-(1-aminoethenylamino)-2-oxohexan-3-yl]-methylboronamidic acid;ethanol (CID 91037943) is N-[(3S)-6-(1-aminoethenylamino)-2-oxohexan-3-yl]-methylboronamidic acid;ethanol.
What is the SMILES notation for N-[(3S)-6-(1-aminoethenylamino)-2-oxohexan-3-yl]-methylboronamidic acid;ethanol?
The canonical SMILES for N-[(3S)-6-(1-aminoethenylamino)-2-oxohexan-3-yl]-methylboronamidic acid;ethanol is C=C(N)NCCC[C@H](NB(C)O)C(C)=O.CCO.
What is the InChIKey of N-[(3S)-6-(1-aminoethenylamino)-2-oxohexan-3-yl]-methylboronamidic acid;ethanol?
The InChIKey is SKRXBKRKUGIMEC-FVGYRXGTSA-N. The full InChI is InChI=1S/C9H20BN3O2.C2H6O/c1-7(14)9(13-10(3)15)5-4-6-12-8(2)11;1-2-3/h9,12-13,15H,2,4-6,11H2,1,3H3;3H,2H2,1H3/t9-;/m0./s1.
What are the key properties of N-[(3S)-6-(1-aminoethenylamino)-2-oxohexan-3-yl]-methylboronamidic acid;ethanol?
N-[(3S)-6-(1-aminoethenylamino)-2-oxohexan-3-yl]-methylboronamidic acid;ethanol has a molecular weight of 259.16 g/mol, XLogP of -0.56, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-6-(1-aminoethenylamino)-2-oxohexan-3-yl]-methylboronamidic acid;ethanol is sourced from PubChem (CID 91037943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).