N-[2-(2-amino-2-oxoethyl)-4-methylpentyl]-methylboronamidic acid

C9H21BN2O2 — CID 22970370

IUPACN-[2-(2-amino-2-oxoethyl)-4-methylpentyl]-methylboronamidic acid
SMILESCB(O)NCC(CC(N)=O)CC(C)C
InChIInChI=1S/C9H21BN2O2/c1-7(2)4-8(5-9(11)13)6-12-10(3)14/h7-8,12,14H,4-6H2,1-3H3,(H2,11,13)
InChIKeyYTDJBUUCWNBLPI-UHFFFAOYSA-N
MW200.09 g/mol
LogP0.22
Rot. Bonds7

About N-[2-(2-amino-2-oxoethyl)-4-methylpentyl]-methylboronamidic acid

N-[2-(2-amino-2-oxoethyl)-4-methylpentyl]-methylboronamidic acid (PubChem CID 22970370) has the molecular formula C9H21BN2O2 and a molecular weight of 200.09 g/mol. Its IUPAC name is N-[2-(2-amino-2-oxoethyl)-4-methylpentyl]-methylboronamidic acid.

Molecular Properties

Compound NameN-[2-(2-amino-2-oxoethyl)-4-methylpentyl]-methylboronamidic acid
PubChem CID22970370
Molecular FormulaC9H21BN2O2
Molecular Weight200.09 g/mol
Exact Mass200.17
IUPAC NameN-[2-(2-amino-2-oxoethyl)-4-methylpentyl]-methylboronamidic acid
SMILESCB(O)NCC(CC(N)=O)CC(C)C
InChIInChI=1S/C9H21BN2O2/c1-7(2)4-8(5-9(11)13)6-12-10(3)14/h7-8,12,14H,4-6H2,1-3H3,(H2,11,13)
InChIKeyYTDJBUUCWNBLPI-UHFFFAOYSA-N
XLogP0.22
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.09
LogP ≤ 50.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-methyl-3-(2-methylpropyl)hexanamide
CID 87709322
azanium (3R)-3-(2-amino-2-oxoethyl)-5-methylhexanoate
CID 23653061
3-methylbutanamide
CID 87933309
(2R)-2-(2-methylpropyl)butanediamide
CID 22942178
5-methyl-3-[(sulfamoylamino)methyl]hexanoic acid
CID 114958931
5-methyl-3-oxohexanamide
CID 140847068
3-(ethylamino)-5-methylhexanamide
CID 64989014
3-(2-methylpropylamino)butanamide
CID 90751378
3-[[[(2R)-2-amino-4-methylpentanoyl]amino]methyl]-5-methylhexanoic acid
CID 104903629
[2-(2-butoxy-2-oxoethyl)-4-methylpentyl]carbamic acid
CID 87744271
[(2S)-2-(2-butoxy-2-oxoethyl)-4-methylpentyl]carbamic acid
CID 87744270
(3R)-5-methyl-3-(methylaminomethyl)-N-oxohexanamide
CID 144507791

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-amino-2-oxoethyl)-4-methylpentyl]-methylboronamidic acid?
The IUPAC name of N-[2-(2-amino-2-oxoethyl)-4-methylpentyl]-methylboronamidic acid (CID 22970370) is N-[2-(2-amino-2-oxoethyl)-4-methylpentyl]-methylboronamidic acid.
What is the SMILES notation for N-[2-(2-amino-2-oxoethyl)-4-methylpentyl]-methylboronamidic acid?
The canonical SMILES for N-[2-(2-amino-2-oxoethyl)-4-methylpentyl]-methylboronamidic acid is CB(O)NCC(CC(N)=O)CC(C)C.
What is the InChIKey of N-[2-(2-amino-2-oxoethyl)-4-methylpentyl]-methylboronamidic acid?
The InChIKey is YTDJBUUCWNBLPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21BN2O2/c1-7(2)4-8(5-9(11)13)6-12-10(3)14/h7-8,12,14H,4-6H2,1-3H3,(H2,11,13).
What are the key properties of N-[2-(2-amino-2-oxoethyl)-4-methylpentyl]-methylboronamidic acid?
N-[2-(2-amino-2-oxoethyl)-4-methylpentyl]-methylboronamidic acid has a molecular weight of 200.09 g/mol, XLogP of 0.22, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-amino-2-oxoethyl)-4-methylpentyl]-methylboronamidic acid is sourced from PubChem (CID 22970370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).